@ARTICLE{Sahib2026,
	author = {Sahib, Mortda Mohammed and Plänitz, Philipp and Hackert-Oschätzchen, Matthias and Lerez, Christoph},
	title = {Condition Monitoring Model Development for Belt Systems Using Hybrid CNN–BiLSTM Deep-Learning Techniques},
	year = {2026},
	journal = {Machines},
	volume = {14},
	number = {3},
	doi = {10.3390/machines14030348},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-105034189626&doi=10.3390%2fmachines14030348&partnerID=40&md5=91e2bad7354b309ad3d78807c71861d3},
	type = {Article},
	publication_stage = {Final},
	source = {Scopus},
	note = {Cited by: 0; All Open Access, Gold Open Access, Green Open Access}
}
@CONFERENCE{Plänitz20252068,
	author = {Plänitz, Philipp and Petermann, Richard and Shemchuk, Artem and Majcherek, Sören and Barth, Markus and Hackert-Oschätzchen, Matthias},
	title = {Concept and prototype of a 3-component extruder for fusion deposition of vibration-damping polymer concrete},
	year = {2025},
	journal = {Materials Research Proceedings},
	volume = {54},
	pages = {2068 – 2074},
	doi = {10.21741/9781644903599-222},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-105008072342&doi=10.21741%2f9781644903599-222&partnerID=40&md5=0a1da98efd3682ee7e6d581fee8e03b2},
	type = {Conference paper},
	publication_stage = {Final},
	source = {Scopus},
	note = {Cited by: 0; All Open Access, Hybrid Gold Open Access}
}

@CONFERENCE{Riefer2025108,
	author = {Riefer, Arthur and Plänitz, Philipp and Meichsner, Gunnar and Hackert-Oschätzchen, Matthias},
	title = {Determination of the NaCl electrolyte viscosity from reactive force field molecular dynamics simulations},
	year = {2025},
	journal = {Procedia CIRP},
	volume = {133},
	pages = {108 – 113},
	doi = {10.1016/j.procir.2025.02.020},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-105003162233&doi=10.1016%2fj.procir.2025.02.020&partnerID=40&md5=b6e89111f4aae1ab196f402b97c380ba},
	type = {Conference paper},
	publication_stage = {Final},
	source = {Scopus},
	note = {Cited by: 0; All Open Access, Gold Open Access}
}

@ARTICLE{Riefer2024,
	author = {Riefer, Arthur and Hackert-Oschätzchen, Matthias and Plänitz, Philipp and Meichsner, Gunnar},
	title = {Characterization of iron(III) in aqueous and alkaline environments with ab initio and ReaxFF potentials},
	year = {2024},
	journal = {Journal of Chemical Physics},
	volume = {160},
	number = {8},
	doi = {10.1063/5.0182460},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85186285937&doi=10.1063%2f5.0182460&partnerID=40&md5=1572575db381b4ca58dd1d8db72fd73d},
	affiliations = {Focus Machining, Institute of Manufacturing Technology and Quality Management (IFQ), Faculty of Mechanical Engineering, Otto von Guericke University Magdeburg, Magdeburg, 39106, Germany; AQcomputare Gesellschaft für Materialberechnung MbH, Chemnitz, 09125, Germany},
	abstract = {The iron(III) complexes [Fe(H2O)n(OH)m]3−m (n + m = 5, 6, m ≤ 3) and corresponding proton transfer reactions are studied with total energy calculations, the nudged elastic band (NEB) method, and molecular dynamics (MD) simulations using ab initio and a modification of reactive force field potentials, the ReaxFF-AQ potentials, based on the implementation according to Böhm et al. [J. Phys. Chem. C 120, 10849-10856 (2016)]. Applying ab initio potentials, the energies for the reactions [Fe(H2O)n(OH)m]3−m + H2O → [Fe(H2O)n−1(OH)m+1]2−m + H3O+ in a gaseous environment are in good agreement with comparable theoretical results. In an aqueous (aq) or alkaline environment, with the aid of NEB computations, respective minimum energy paths with energy barriers of up to 14.6 kcal/mol and a collective transfer of protons are modeled. Within MD simulations at room temperature, a permanent transfer of protons around the iron(III) ion is observed. The information gained concerning the geometrical and energetic properties of water and the [Fe(H2O)n(OH)m]3−m complexes from the ab initio computations has been used as reference data to optimize parameters for the O-H-Fe interaction within the ReaxFF-AQ approach. For the optimized ReaxFF-AQ parameter set, the statistical properties of the basic water model, such as the radial distribution functions and the proton hopping functions, are evaluated. For the [Fe(H2O)n(OH)m]3−m complexes, it was found that while geometrical and energetic properties are in good agreement with the ab initio data for gaseous environment, the statistical properties as obtained from the MD simulations are only partly in accordance with the ab initio results for the iron(III) complexes in aqueous or alkaline environments. © 2024 Author(s).},
	keywords = {Distribution functions; Molecular dynamics; Proton transfer; Reaction kinetics; ferric ion; proton; water; Ab initio; Alkaline environment; Aqueous environment; Dynamics simulation; Energetic properties; Gaseous environments; Geometrical property; Iron complex; Proton transfer reactions; Statistical properties; ab initio calculation; article; controlled study; electric potential; molecular dynamics; proton transport; room temperature; simulation; Iron compounds},
	correspondence_address = {A. Riefer; Focus Machining, Institute of Manufacturing Technology and Quality Management (IFQ), Faculty of Mechanical Engineering, Otto von Guericke University Magdeburg, Magdeburg, 39106, Germany; email: arthur.riefer@ovgu.de},
	publisher = {American Institute of Physics Inc.},
	issn = {00219606},
	coden = {JCPSA},
	pmid = {38411229},
	language = {English},
	abbrev_source_title = {J Chem Phys},
	type = {Article},
	publication_stage = {Final},
	source = {Scopus},
	note = {Cited by: 0; All Open Access, Hybrid Gold Open Access}
}

@CONFERENCE{Riefer2023231,
author={Riefer, A. and Hackert-Oschätzchen, M. and Plänitz, P. and Meichsner, G.},
title={Derivation of parameter sets for the ReaxFF+ method for modeling an electrochemical machining process},
journal={Procedia CIRP},
year={2023},
volume={117},
pages={231-236},
doi={10.1016/j.procir.2023.03.040},
note={cited By 0; Conference of 19th CIRP Conference on Modeling of Machining Operations, CMMO 2023 ; Conference Date: 31 May 2023 Through 2 June 2023;  Conference Code:189941},
affiliation={Chair of Manufacturing Technology with Focus Machining, Institute of Manufacturing Technology and Quality Management (IFQ), Faculty of Mechanical Engineering, Otto von Guericke University Magdeburg, Magdeburg, 39106, Germany; AQcomputare Gesellschaft für Materialberechnung MbH, Chemnitz, 09125, Germany},
abstract={The removal of the anodic material within electrochemical machining (ECM) processes is a consequence of electrochemical reactions taking place at the interface between the metal and the electrolyte. For iron-based anodic materials an iron-oxide layer emerges at the interface to the electrolyte. The details about the electrochemical reactions at the interface of iron-oxide and electrolyte responsible for the dissolution of iron into the electrolyte are not fully understood. Considering that lack of knowledge, the aim of the present study is to gain insights in the atomistic interactions of iron and iron-oxide with an electrolyte subjected to an electric field. One main purpose is to use molecular dynamics simulations with the ReaxFF+ method due to its extensions concerning the description of atomic charges parameters comparing with the conventional ReaxFF method. To model the interfaces of iron, iron-oxide and electrolyte (e. g. NaCl electrolyte) it is necessary to derivate suitable parameter sets for the ReaxFF+ method for the interactions between the five elements Fe, H, O, Na and Cl. To make this possible, the reference data for the basic interactions were determined by appropriate density functional theory (DFT) calculations. Finally, an algorithm, which is able to automatically generate additional DFT data, was created and applied to optimize the ReaxFF+ parameters. The determined optimized parameter sets for the five elements can be a main basis to perform large scale molecular dynamics simulations with the ReaxFF+ method to further investigate the electrochemical machining process. © 2023 Elsevier B.V.. All rights reserved.},
author_keywords={electrochemical machining;  iron-oxide-NaCl interface;  ReaxFF+},
keywords={Anodic oxidation;  Density functional theory;  Electric fields;  Electrochemical cutting;  Interfaces (materials);  Iron oxides;  Machining centers;  Molecular dynamics;  Reaction kinetics;  Sodium chloride, Anodic materials;  Dynamics simulation;  Electrochemical machining;  Electrochemical reactions;  Iron oxide layers;  Iron-based;  Iron-oxide-nacl interface;  Machining Process;  Parameter set;  Reaxff+, Electrolytes},
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Phys. Comm., 271},
correspondence_address1={Riefer, A.; Chair of Manufacturing Technology with Focus Machining, Germany; email: arthur.riefer@ovgu.de},
editor={Schulze V., Biermann D.},
sponsors={HERL@NCO4.0 - International metalworking network; INGENIEURBURO FUR FERTIGUNGSSIMULATION; ModuleWorks; SCHAEFFLER},
publisher={Elsevier B.V.},
issn={22128271},
language={English},
abbrev_source_title={Procedia CIRP},
document_type={Conference Paper},
source={Scopus},
}

@ARTICLE{Lazarevic20175073,
author={Lazarevic, F. and Leitsmann, R. and Drescher, M. and Erben, E. and Plänitz, P. and Schreiber, M.},
title={Nitrogen Engineering in the Ultrathin SiO2 Interface Layer of High-k CMOS Devices: A First-Principles Investigation of Fluorine, Oxygen, and Boron Defect Migration},
journal={IEEE Transactions on Electron Devices},
year={2017},
volume={64},
number={12},
pages={5073-5080},
doi={10.1109/TED.2017.2766083},
art_number={8103308},
note={cited By 1},
affiliation={AQcomputare GmbH, Chemnitz, 09125, Germany; Institute of Physics, Chemnitz University of Technology, Chemnitz, 09107, Germany; Dresden Center for Computational Material Science, TU Dresden, Dresden, 01069, Germany; Fraunhofer Institute for Photonic Microsystems-CNT, Dresden, 01099, Germany; GLOBALFOUNDRIES Dresden Modul One LLC and Co.KG, Dresden, 01109, Germany},
abstract={The further development of future semiconductor devices necessitates methods for characterization on an atomic scale. This ab initio investigation reveals consequences of nitrogen treatment of the state-of-the-art high- k gate-stacks. The model allows a profound characterization of the SiO2 interface layer for different impurity concentrations. The presented results explain recent experimental observations qualitatively as well as quantitatively. Beyond that, a fundamental understanding is given, which can be used as an essential instrument for future reliability engineering. © 1963-2012 IEEE.},
author_keywords={Defect migration;  density functional theory (DFT);  interface layer (IL);  MOS;  reliability engineering;  SiON},
keywords={CMOS integrated circuits;  Defect density;  Defects;  Density functional theory;  Molybdenum;  Nitrogen;  Reliability theory;  Semiconductor devices;  Silica, Ab initio investigation;  Defect migrations;  First-principles investigations;  High-K gate stacks;  Impurity concentration;  Interface layer;  Reliability engineering;  SiON, Silicon compounds},
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Matter, 79 (24), p. 241312; Fissel, A., Dabrowski, J., Osten, H.J., Photoemission and ab initio theoretical study of interface and film formation during epitaxial growth and annealing of praseodymium oxide on Si(001) (2002) J. Appl. Phys, 91 (11), pp. 8986-8991; Ono, T., First-principles study of leakage current through a Si/SiO2 interface (2009) Phys. Rev. B, Condens. Matter, 79 (19), p. 195326; Ng, K.-O., Vanderbilt, D., Structure and oxidation kinetics of the Si(100)-SiO2 interface (1999) Phys. Rev. B, Condens. Matter, 59 (15), p. 10132; Ikarashi, N., Watanabe, K., Miyamoto, Y., High-resolution transmission electron microscopy of an atomic structure at a Si(001) oxidation front (2000) Phys. Rev. B, Condens. Matter, 62 (23), p. 15989; Tatsumura, K., Watanabe, T., Yamasaki, D., Shimura, T., Umeno, M., Ohdomari, I., Residual order within thermally grown amorphous SiO2 on crystalline silicon (2004) Phys. Rev. B, Condens. Matter, 69 (8), p. 085212; Pasquarello, A., Hybertsen, M.S., Car, R., Interface structure between silicon and its oxide by first-principles molecular dynamics (1998) Nature, 396 (6706), pp. 58-60; Hane, M., Miyamoto, Y., Oshiyama, A., Atomic and electronic structures of an interface between silicon and ?-cristobalite (1990) Phys. Rev. B, Condens. Matter, 41 (18), p. 12637; Yazyev, O.V., Pasquarello, A., Origin of fine structure in Si 2p photoelectron spectra at silicon surfaces and interfaces (2006) Phys. Rev. Lett, 96 (15), p. 157601; Liu, D., Robertson, J., Passivation of oxygen vacancy states and suppression of Fermi pinning in HfO2 by la addition (2009) Appl. Phys. Lett, 94 (4), p. 042904; Umezawa, N., Suppression of oxygen vacancy formation in Hf-based high-k dielectrics by lanthanum incorporation (2007) Appl. Phys. Lett, 91 (13), p. 132904; Xiong, K., Robertson, J., Gibson, M.C., Clark, S.J., Defect energy levels in HfO2 high-dielectric-constant gate oxide (2005) Appl. Phys. Lett, 87 (18), p. 183505; Plänitz, P., (2010) Ab Initio Berechnung Elektronischer Eigenschaften von Dielektrika für Neuartige Gate-Isolator-Schichtsysteme Zukünftiger MOSFETs, , Dresden, Germany: Verlag Wiss. Scripten; Nadimi, E., Interaction of oxygen vacancies and lanthanum in Hf-based high-k dielectrics: An ab initio investigation (2011) J. Phys., Condens. Matter, 23 (36), p. 365502; Park, Y., Kong, K.-J., Chang, H., Shin, M., First-principles studies of the electronic and dielectric properties of Si/SiO2/HfO2 interfaces (2013) Jpn. J. Appl. Phys, 52 (4 R), p. 041803; Bersch, E., Rangan, S., Bartynski, R.A., Garfunkel, E., Vescovo, E., Band offsets of ultrathin high-? Oxide films with Si (2008) Phys. Rev. B, Condens. Matter, 78 (8), p. 085114; Alkauskas, A., Broqvist, P., Devynck, F., Pasquarello, A., Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations (2008) Phys. Rev. Lett, 101 (10), p. 106802; Leitsmann, R., Plänitz, P., Schreiber, M., (2015) Vitro Materials Design, , Weinheim, Germany: Wiley; Sham, L.J., Schlüter, M., Density-functional theory of the energy gap (1983) Phys. Rev. Lett, 51 (20), p. 1888; Engel, G.E., Pickett, W.E., Investigation of density functionals to predict both ground-state properties and band structures (1996) Phys. Rev. B, Condens. Matter, 54 (12), p. 8420; Leitsmann, R., Lazarevic, F., Nadimi, E., Öttking, R., Plänitz, P., Erben, E., Charge transition levels of oxygen, lanthanum, and fluorine related defect structures in bulk hafnium dioxide (HfO2): An ab initio investigation (2015) J. Appl. Phys, 117 (24), p. 244503; Riedel, E., Janiak, C., (2015) Anorganische Chemie, , Berlin, Germany: Walter de Gruyter},
correspondence_address1={Lazarevic, F.; AQcomputare GmbHGermany; email: lazarevic@matcalc.de},
publisher={Institute of Electrical and Electronics Engineers Inc.},
issn={00189383},
coden={IETDA},
language={English},
abbrev_source_title={IEEE Trans. Electron Devices},
document_type={Article},
source={Scopus},
}

@CONFERENCE{Drescher2017488,
author={Drescher, M. and Erben, E. and Grass, C. and Trentzsch, M. and Lazarevic, F. and Leitsmann, R. and Plänitz, P. and McHedlidze, T. and Seidel, K. and Liske, R. and Bartha, J.W.},
title={Reliability characterization in high-k metal gate technology [Charakterisierung der Zuverlässigkeit in der High-k Metal Gate Technologie]},
journal={MikroSystemTechnik Kongress 2017 "MEMS, Mikroelektronik, Systeme", Proceedings},
year={2017},
pages={488-491},
note={cited By 0; Conference of MikroSystemTechnik Kongress 2017: MEMS, Mikroelektronik, Systeme - MikroSystemTechnik Conference 2017: MEMS, Microelectronics, Systems ; Conference Date: 23 October 2017 Through 25 October 2017;  Conference Code:164615},
affiliation={Fraunhofer IPMS-CNT, Königsbrücker Straße 178, Dresden, 01099, Germany; GLOBALFOUNDRIES Modul One LLC Co.KG, Wilschdorfer Landstraße 101, Dresden, 01109, Germany; AQcomputare GmbH, Annabergerstr. 240, Chemnitz, 09125, Germany; Technische Universität Dresden, Nöthnitzer Str. 64, Dresden, 01062, Germany},
abstract={Arising from a close collaboration between research and industry partners, this paper presents an unprecedented comprehensive experimental study of all core elements in current high-k metal gate (HKMG) technology to conclusively characterize their influence regarding device performance and reliability. The results presented here in short help in understanding of current as well as development of future HKMG-based technologies. In addition, oxide defect reduction by a novel fluorine-passivation technique is employed to demonstrate degradation mechanisms within the gate stack. For this, special emphasis is put on electrical defect characterization to further understand threshold voltage shifts due to bias temperature instability (BTI) and advance understanding in HKMG device reliability. © VDE VERLAG GMBH ∙ Berlin ∙ Offenbach},
keywords={Defects;  Degradation;  Industrial research;  Microelectronics;  Reliability, Bias temperature instability;  Degradation mechanism;  Device performance;  Electrical defects;  Fluorine passivation;  HIGH-K metal gates;  Reliability characterization;  Threshold voltage shifts, Threshold voltage},
references={Hobbs, C. C., (2004) IEEE Transactions on Electron Devices, 51 (6), pp. 978-984; Mistry, K., (2007) IEDM Tech. Digest, pp. 247-250; Wu, C. C., (2010) IEDM Tech. Digest, pp. 600-603; Huang, K. C., (2011) IEDM Tech. Digest, pp. 555-558; Drescher, M., (2015) J. Vac. Sci. Technol. B, 33, p. 022204; Sivasubramani, P., (2007) VLSI Symp. Techn. Dig, pp. 68-69. , et. al; Lin, L., (2011) Journal of Applied Physics, 109 (9), p. 094502},
correspondence_address1={Drescher, M.; Fraunhofer IPMS-CNT, Königsbrücker Straße 178, Germany; email: maximilian.drescher@ipms.fraunhofer.de},
sponsors={et al.; Hahn-Schickard; LynceeTec; MacroNano; microTEC Sudwest e.V.; Zentrum Digitalisierung.Bayern},
publisher={VDE Verlag GmbH},
isbn={9783800744916},
language={German},
abbrev_source_title={MikroSystemTechnik Kongr. "MEMS, Mikroelektron., Syst.", Proc.},
document_type={Conference Paper},
source={Scopus},
}

@ARTICLE{Böhm201610849,
author={Böhm, O. and Pfadenhauer, S. and Leitsmann, R. and Plänitz, P. and Schreiner, E. and Schreiber, M.},
title={ReaxFF+-A New Reactive Force Field Method for the Accurate Description of Ionic Systems and Its Application to the Hydrolyzation of Aluminosilicates},
journal={Journal of Physical Chemistry C},
year={2016},
volume={120},
number={20},
pages={10849-10856},
doi={10.1021/acs.jpcc.6b00720},
note={cited By 7},
affiliation={AQcomputare Gesellschaft für Materialberechnung MbH, Annabergerstrasse 240, Chemnitz, 09125, Germany; Dresden Center for Computational Materials Science (DCMS), TU Dresden, Dresden, 01069, Germany; BASF SE, GMC/MM-B001, Ludwigshafen, 67056, Germany; Institut für Physik, Technische Universität Chemnitz, Chemnitz, 09107, Germany},
abstract={In this paper we present a powerful extension of the reactive force field method ReaxFF, which we call ReaxFF+. It combines the charge equilibrium scheme with the bond order principle. The main advantage of this procedure is the correct distinction and description of covalent and ionic bonds. It allows reactive molecular dynamic simulations in ionic gases and liquids. To demonstrate the accuracy of this new method, we study the hydrolyzation of aluminosilicates. Comparing the results with experimental and ab initio data, we can prove the high accuracy of our method. This shows that ReaxFF+ is a powerful force field simulation tool for reactions in acidic or alkaline environments. © 2016 American Chemical Society.},
keywords={Molecular dynamics, Alkaline environment;  Bond ordering;  Charge equilibrium;  High-accuracy;  Ionic systems;  ITS applications;  Reactive force field;  Reactive molecular dynamics, Aluminosilicates},
references={Tersoff, J., New Empirical Approach for the Structure and Energy of Covalent Systems (1988) Phys. Rev. B: Condens. Matter Mater. Phys., 37, pp. 6991-7000; Brenner, D.W., Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films (1990) Phys. Rev. B: Condens. Matter Mater. Phys., 42, pp. 9458-9471; Van Duin, A., Dasgupta, S., Lorant, F., Iii, G.W., ReaxFF: A Reactive Force Field for Hydrocarbons (2001) J. Phys. Chem. A, 105, pp. 9396-9409; Chenoweth, K., Van Duin, A., Iii, G.W., ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation (2008) J. Phys. Chem. A, 112, pp. 1040-1053; Chen, B., Diao, Z.-J., Lu, H.-Y., Using the ReaxFF Reactive Force Field for Molecular Dynamics Simulations of the Spontaneous Combustion of Lignite with the Hatcher Lignite Model (2014) Fuel, 116, pp. 7-13; Odegard, G., Jensen, B., Gowtham, S., Wu, J., He, J., Zhang, Z., Predicting Mechanical Response of Cross-linked Epoxy Using ReaxFF (2014) Chem. Phys. Lett., 591, pp. 175-178; Chenoweth, K., Cheung, S., Van Duin, A., Goddard, W., III, Kober, E., Simulations on the Thermal Decomposition of a Poly(dimethylsiloxane) Polymer Using the ReaxFF Reactive Force Field (2005) J. Am. Chem. Soc., 127, pp. 7192-7202; Somers, W., Bogaerts, A., Van Duin, A., Neyts, E., Interactions of Plasma Species on Nickel Catalysts: A Reactive Molecular Dynamics Study on the Influence of Temperature and Surface Structure (2014) Appl. Catal.; B, 154, pp. 1-8; Sanz-Navarro, C., Åstrand, P.-O., Chen, D., Rønning, M., Van Duin, A., Mueller, J., Goddard, W., III, Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field (2008) J. Phys. Chem. C, 112, pp. 12663-12668; Huygh, S., Bogaerts, A., Van Duin, A., Neyts, E., Development of a ReaxFF Reactive Force Field for Intrinsic Point Defects in Titanium Dioxide (2014) Comput. Mater. Sci., 95, pp. 579-591; Aryanpour, M., Van Duin, A., Kubicki, J., Development of a Reactive Force Field for Iron-Oxyhydroxide Systems (2010) J. Phys. Chem. A, 114, pp. 6298-6307; Monti, S., Corozzi, A., Fristrup, P., Joshi, K., Shin, Y.-K., Oelschlaeger, P., Van Duin, A., Barone, V., Exploring the Conformational and Reactive Dynamics of Biomolecules in Solution Using an Extended Version of the Glycine Reactive Force Field (2013) Phys. Chem. Chem. Phys., 15, pp. 15062-15077; Verlackt, C., Neyts, E., Jacob, T., Fantauzzi, D., Golkaram, M., Shin, Y.-K., Van Duin, A., Bogaerts, A., Atomic-Scale Insight into the Interactions between Hydroxyl Radicals and DNA in Solution Using the ReaxFF Reactive Force Field (2015) New J. Phys., 17, p. 103005; Han, S., Van Duin, A., Goddard, W., III, Lee, H., Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF (2005) J. Phys. Chem. A, 109, pp. 4575-4582; Rappe, A., Iii, G.W., Charge Equilibration for Molecular Dynamics Simulations (1991) J. Phys. Chem., 95, pp. 3358-3363; Nistor, R.A., Polihronov, J.G., Müser, M.H., Mosey, N.J., A Generalization of the Charge Equilibration Method for Nonmetallic Materials (2006) J. Chem. Phys., 125, p. 094108; Nistor, R.A., Müser, M.H., Dielectric Properties of Solids in the Regular and Split-Charge Equilibration Formalisms (2009) Phys. Rev. B: Condens. Matter Mater. Phys., 79, p. 104303; Dapp, W.B., Müser, M.H., Towards Time-Dependent, Non-Equilibrium Charge-Transfer Force Fields (2013) Eur. Phys. J. B, 86, pp. 1-11; Pan, W., Li, R., Crystallization Kinetics of the Aluminum Silicate Glass Fiber (1999) Mater. Sci. Eng.; A, 271, pp. 298-305; Sengupta, P., Fanara, S., Chakraborty, S., Preliminary Study on Calcium Aluminosilicate Glass as a Potential Host Matrix for Radioactive 90Sr-An Approach Based on Natural Analogue Study (2011) J. Hazard. Mater., 190, pp. 229-239; Aguzzi, C., Cerezo, P., Viseras, C., Caramella, C., Use of Clays as Drug Delivery Systems: Possibilities and Limitations (2007) Appl. Clay Sci., 36, pp. 22-36; Perdew, J., Burke, K., Ernzerhof, M., Generalized Gradient Approximation Made Simple (1996) Phys. Rev. Lett., 77, pp. 3865-3868; VandeVondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., QUICKSTEP: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach (2005) Comput. Phys. Commun., 167, pp. 103-128; VandeVondele, J., Hutter, J., Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases (2007) J. Chem. Phys., 127, p. 114105; Goedecker, S., Teter, M., Hutter, J., Separable Dual-Space Gaussian Pseudopotentials (1996) Phys. Rev. B: Condens. Matter Mater. Phys., 54, pp. 1703-1710; Braslavsky, S.E., Glossary of Terms Used in Photochemistry (2007) Pure Appl. Chem., 79, pp. 293-465; Mills, G., Jonsson, H., Quantum and Thermal Effects in H2 Dissociative Adsorption: Evaluation of Free Energy Barriers in Multidimensional Quantum Systems (1994) Phys. Rev. Lett., 72, pp. 1124-1127; Mills, G., Jonsson, H., Schenter, G.K., Reversible Work Transition State Theory: Application to Dissociative Adsorption of Hydrogen (1995) Surf. Sci., 324, pp. 305-337; Jonsson, H., Mills, G., Jacobsen, K., (1998) Classical and Quantum Dynamics in Condensed Phase Simulations, , World Scientific: Singapore, Chapter: Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions; Henkelman, G., Uberuaga, B., Jonsson, H., A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths (2000) J. Chem. Phys., 113, pp. 9901-9904; Henkelman, G., Jonsson, H., Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points (2000) J. Chem. Phys., 113, pp. 9978-9985; Griebel, M., Hamaekers, J., Molecular Dynamics Simulations of the Elastic Moduli of Polymer-Carbon Nanotube Composites (2004) Computer Methods in Applied Mechanics and Engineering, 193, pp. 1773-1788; (2016), www.quantumwise.com, Atomistix ToolKit; QuantumWise A/S, date of access: -05-02; Brandbyge, M., Mozos, J.-L., Ordejon, P., Taylor, J., Stokbro, K., Density-Functional Method for Nonequilibrium Electron Transport (2002) Phys. Rev. B: Condens. Matter Mater. Phys., 65, p. 165401; Shinoda, W., Shiga, M., Mikami, M., Rapid Estimation of Elastic Constants by Molecular Dynamics Simulation under Constant Stress (2004) Phys. Rev. B: Condens. Matter Mater. Phys., 69, p. 134103; Martyna, G.J., Tobias, D.J., Klein, M.L., Constant Pressure Molecular Dynamics Algorithms (1994) J. Chem. Phys., 101, pp. 4177-4189; Parrinello, M., Rahman, A., Polymorphic Transitions in Single Crystals: A New Molecular Dynamics Method (1981) J. Appl. Phys., 52, pp. 7182-7190; Leitsmann, R., Plänitz, P., Schreiber, M., (2015) Vitro Materials Design, , Wiley-VCH: Weinheim; Morrow, C.P., Nangia, S., Garrison, B.J., Ab Initio Investigation of Dissolution Mechanisms in Aluminosilicate Minerals (2009) J. Phys. Chem. A, 113, pp. 1343-1352; Suresh, S.J., Naik, V.M., Hydrogen Bond Thermodynamic Properties of Water from Dielectric Constant Data (2000) J. Chem. Phys., 113, pp. 9727-9732; Van Duin, A., Strachan, A., Stewman, S., Zhang, Q., Xu, X., Goddard, W., III, ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems (2003) J. Phys. Chem. A, 107, pp. 3803-3811; Modig, K., Pfrommer, B.G., Halle, B., Temperature Dependent Hydrogen Bond Geometry in Liquid Water (2003) Phys. Rev. Lett., 90, p. 075502; Sorenson, J.M., Hura, G., Glaeser, R., Head-Gordon, T., What Can X-ray Scattering Tell Us about the Radial Distribution Functions of Water? (2000) J. Chem. Phys., 113, pp. 9149-9161; Van Duin, A.C., Zou, C., Joshi, K., Bryantsev, V., Goddard, W.A., (2014) Computational Catalysis, , Royal Society of Chemistry: Cambridge, Chapter: A ReaxFF Reactive Force-Field for Proton Transfer Reactions in Bulk Water and Its Applications to Heterogeneous Catalysis},
correspondence_address1={Leitsmann, R.; AQcomputare Gesellschaft für Materialberechnung MbH, Annabergerstrasse 240, Germany; email: leitsmann@matcalc.de},
publisher={American Chemical Society},
issn={19327447},
language={English},
abbrev_source_title={J. Phys. Chem. C},
document_type={Article},
source={Scopus},
}

@ARTICLE{Leitsmann2015,
author={Leitsmann, R. and Lazarevic, F. and Nadimi, E. and Öttking, R. and Plänitz, P. and Erben, E.},
title={Charge transition levels of oxygen, lanthanum, and fluorine related defect structures in bulk hafnium dioxide (HfO2): An ab initio investigation},
journal={Journal of Applied Physics},
year={2015},
volume={117},
number={24},
doi={10.1063/1.4923220},
art_number={244503},
note={cited By 3},
affiliation={AQomputare GmbH, Annabergerstr. 240, Chemnitz, 09125, Germany; Faculty of Electrical Engineering, K. N. Toosi University of Technology, Tehran, 16317-14191, Iran; Institut für Physik, Technische Universität Illmenau, Illmenau, 98693, Germany; Globalfoundries Dresden, Wilschdorfer Landstr. 101, Dresden, 01109, Germany; GWT-TUD GmbH, Annabergerstr. 240, Chemnitz, 09125, Germany},
abstract={Intrinsic defect structures and impurity atoms are one of the main sources of leakage current in metal-oxide-semiconductor devices. Using state of the art density functional theory, we have investigated oxygen, lanthanum, and fluorine related defect structures and possible combinations of them. In particular, we have calculated their charge transition levels in bulk m-HfO2. For this purpose, we have developed a new scaling scheme to account for the band gap underestimation within the density functional theory. The obtained results are able to explain the recent experimental observation of a reduction of the trap density near the silicon valence band edge after NF3 treatment and the associated reduction of the device degradation. © 2015 AIP Publishing LLC.},
keywords={Crystal atomic structure;  Defect density;  Defect structures;  Defects;  Energy gap;  Fluorine;  Hafnium oxides;  Lanthanum;  Metals;  MOS devices;  Semiconductor device structures;  Semiconductor devices, Ab initio investigation;  Device degradation;  Hafnium dioxide;  Impurity atoms;  Scaling schemes;  Silicon valence band;  State of the art;  Transition level, Density functional theory},
references={Robertson, J., (2006) Rep. Prog. Phys., 69, p. 327; Ioannou, D.P., Hkmg CMOS technology qualification: The pbti reliability challenge (2014) Microelectron. Reliab., 54, p. 1489; Wilk, G.D., Wallace, R.M., Anthony, J.M., (2001) J. Appl. Phys., 89, p. 5243; Guha, S., Narayanan, V., (2009) Annu. Rev. Mater. Res., 39, p. 181; Bersuker, G., Heh, D., Young, C., Park, H., Khanal, P., Larcher, L., Padovani, A., Jammy, R., Breakdown in the metal/high-k gate stack: Identifying the weak link in the multilayer dielectric Tech. Dig. - Int. Electron. Devices Meet., 2008, p. 1; Ribes, G., Mitard, J., Denais, M., Bruyere, S., Monsieur, F., Parthasarathy, C., Vincent, E., Ghibaudo, G., Review on high-k dielectrics reliability issues (2005) IEEE Trans. Device Mater. Reliab., 5, p. 5; Cartier, E., Kerber, A., Stress-induced leakage current and defect generation in nfets with hfo2/tin gate-stacks during positive bias temperature stress IEEE Int. Reliab. Phys. Symp. Proc., 2009, p. 486; Reimbold, G., Mitard, J., Garros, X., Leroux, C., Ghibaudo, G., Martin, F., (2007) Microelectron. Reliab., 47, p. 489; Liu, D., Robertson, J., (2009) Appl. Phys. Lett., 94; Umezawa, N., Shiraishi, K., Sugino, S., Tachibana, A., Ohmori, K., Kakushima, K., Iwai, H., Yamada, K., Suppression of oxygen vacancy formation in hf-based high-k dielectrics by lanthanum incorporation (2007) Appl. Phys. Lett., 91; Xiong, K., Robertson, J., Gibson, M.C., Clark, S.J., (2005) Appl. Phys. Lett., 87; Zheng, J.X., Ceder, G., Maxisch, T., Chim, W.K., Choi, W.K., (2007) Phys. Rev. B, 75; Lin, L., Robertson, J., (2009) Appl. Phys. Lett., 95; Copel, M., Guha, S., Bojarczuk, N., Cartier, E., Narayanan, V., Paruchuri, V., (2009) Appl. Phys. Lett., 95; Lu, C.C., Chang-Liao, K.S., Cheng, Y.F., Wang, T.K., (2009) Microelectron. Eng., 86, p. 1703; Tseng, H.-H., Tobin, P., Kalpat, S., Schaeffer, J., Ramon, M., Fonseca, L., Jiang, Z., Semavedam, S., (2007) IEEE Trans. Electron Devices, 54, p. 3267; Wu, W., Lai, C.-S., Wang, T.-M., Wang, J.-C., Hsu, C., Ma, M., Lo, W.-C., Chao, T., (2008) IEEE Trans. Electron Devices, 55, p. 1639; Drescher, M., Naumann, A., Sundqvist, J., Erben, E., Grass, C., Trentzsch, M., Lazarevik, F., Plaenitz, P., Fluorine interface treatments within the gate stack for defect passivation in 28 nm hkmg technology (2015) J. Vac. Sci. Technol. B, 33; Robertson, J., Xiong, K., Clark, S., (2006) Thin Solid Films, 496, p. 1; Foster, A.S., Gejo, F.L., Shluger, A.L., Nieminen, R.M., (2002) Phys. Rev. B, 65; Broqvist, P., Pasquarello, A., (2006) Appl. Phys. Lett., 89; Sacconi, F., Jancu, J., Povolotskyi, M., Carlo, A.D., (2007) IEEE Trans. Electron Devices, 54, p. 3168; Mao, L., Wang, Z.O., (2008) Phys. Status Solidi A, 205, p. 199; Chen, W., (2006) Appl. Phys. Lett., 89; Tse, K., Robertson, J., (2006) Appl. Phys. Lett., 89; Hughes, J., Sipe, J., (1996) Phys. Rev. B, 53, p. 10751; Perdew, J., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple (1996) Phys. Rev. Lett., 77, p. 3865; Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Wentzcovitch, R.M., Quantum espresso: A modular and open-source software project for quantum simulations of materials (2009) J. Phys.: Condens. Matter, 21; Troullier, N., Martins, J.L., (1991) Phys. Rev. B, 43, p. 1993; Hann, R.E., Suitch, P.R., Pentecost, J.L., (1985) J. Am. Ceram. Soc., 68, p. C285; Sham, L.J., Schlüter, M., Density-functional theory of the energy gap (1983) Phys. Rev. Lett., 51, p. 1888; Engel, G.E., Pickett, W.E., Investigation of density functionals to predict both ground-state properties and band structures (1996) Phys. Rev. B, 54, p. 8420; Perdew, J.P., Ernzerhof, M., Burke, K., (1996) J. Chem. Phys., 105, p. 9982; Gygi, F., Baldereschi, A., Self-consistent hartree-fock and screened-exchange calculations in solids: Application to silicon (1986) Phys. Rev. B, 34, p. 4405R; Bersch, E., Rangan, S., Bartynski, R.A., Garfunkel, E., Vescovo, E., (2008) Phys. Rev. B, 78; Perdew, J.P., Levy, M., (1983) Phys. Rev. Lett., 51, p. 1884; An, C.-H., Lee, M.S., Choi, J.-Y., Kim, H., Change of the trap energy levels of the atomic layer deposited hflaox films with different la concentrations (2009) Appl. Phys. Lett., 94},
publisher={American Institute of Physics Inc.},
issn={00218979},
coden={JAPIA},
language={English},
abbrev_source_title={J Appl Phys},
document_type={Article},
source={Scopus},
}

@BOOK{Leitsmann20151,
author={Leitsmann, R. and Plänitz, P. and Schreiber, M.},
title={In-vitro materials design: Modern atomistic simulation methods for engineers},
journal={In-vitro Materials Design: Modern Atomistic Simulation Methods for Engineers},
year={2015},
pages={1-224},
doi={10.1002/9783527667352},
note={cited By 5},
affiliation={AQcomputare GmbH, Annaberger Straße 240, Chemnitz, 09125, Germany; Technische Universität Chemnitz, Institute of Physics, Reichenhainer Str. 70, Chemnitz, 09126, Germany},
abstract={An overview of the latest computational materials science methods on an atomic scale. The authors present the physical and mathematical background in sufficient detail for this highly current and important topic, but without unnecessary complications. They focus on approaches with industrial relevance, covering real-life applications taken from concrete projects that range from tribology modeling to performance optimization of integrated circuits. Following an introduction to the fundamentals, the book describes the most relevant approaches, covering such classical simulation methods as simple and reactive force field methods, as well as highly accurate quantum-mechanical methods ranging from density-functional theory to Hartree-Fock and beyond. A review of the increasingly important multiscale approaches rounds off this section. The last section demonstrates and illustrates the capabilities of the methods previously described using recent real-life examples of industrial applications. As a result, readers gain a heightened user awareness, since the authors clearly state the conditions of applicability for the respective modeling methods so as to avoid fatal mistakes. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA. All rights reserved.},
keywords={Computation theory;  Quantum theory, Atomistic simulations;  Classical simulation;  Computational materials science;  Multi-scale approaches;  Performance optimizations;  Quantum mechanical method;  Reactive force field;  Real-life applications, Density functional theory},
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B, 72; Caldas, M.J., Fazzio, A., (1983) Rev. Bras. Fis, 13, p. 90; Mejia-Lopez, J., Romero, A., Garcia, M., Moran-Lopez, J., (2006) Phys. Rev. B, 74},
correspondence_address1={Leitsmann, R.; AQcomputare GmbH, Annaberger Straße 240, Germany},
publisher={Wiley-VCH Verlag},
isbn={9783527667352; 9783527334230},
language={English},
abbrev_source_title={In-vitr. Mater. Des.: Mod. Atomistic Simul. Methods for Eng.},
document_type={Book},
source={Scopus},
}

@ARTICLE{Leitsmann20157,
author={Leitsmann, R. and Böhm, O. and Plänitz, P. and Schreiber, M.},
title={Generation of reasonable atomic model structures of amorphous materials for atomic scale simulations},
journal={Computational and Theoretical Chemistry},
year={2015},
volume={1059},
pages={7-11},
doi={10.1016/j.comptc.2015.02.009},
note={cited By 2},
affiliation={AQcomputare GmbH, Chemnitz, 09125, Germany; Institut für Physik, Technische Universität Chemnitz, Chemnitz, 09107, Germany},
abstract={We have developed a new algorithm, which is able to generate atomistic model structures for arbitrary amorphous material systems. In particular it is possible to choose every elementary composition and porosity of interest. Furthermore, the unit cell of the model structure can be chosen to be periodic as well as partially or completely non-periodic. The reliability of the generated model structures is demonstrated for two examples of recent interest: SiOC:H and SiN:H. The structures have been used as input for state of the art density functional theory calculations. The obtained equilibrium structures are analysed in detail. In this way we demonstrate that our algorithm is able to create atomistic model structures, which can reproduce important experimentally observed properties of the considered material systems like bond-length distributions or infrared spectra. © 2015 Elsevier B.V.},
author_keywords={Amorphization algorithm;  Atomic model;  Silicon nitride;  SiOC:H;  Ultra-low-k},
references={Bell, R.J., Dean, P., The structure of vitreous silica: validity of the random network theory (1972) Phil. Mag., 25, pp. 1381-1398; Gaskell, P.H., Tarrant, I.D., Refinement of a random network model for virteous silicon dioxide (1980) Phil. Mag. B, 42, pp. 265-268; Marks, N.A., McKenzie, D.R., Pailthorpe, B.A., Bernasconi, M., Parrinello, M., Ab initio simulations of tetrahedral amorphous carbon (1996) Phys. Rev. B, 54, p. 1996; Gelb, L., Gubbins, K., Characterization of porous glasses: simulation models, adsorption isotherms, and bet analysis method (1998) Langumir, 14, p. 2097; Kroll, P., First-principles simulation of hydrogen interaction in amorphous silicon nitride (2002) Defect and Impurity Engineering Semiconductors and Devices III, 719, p. 283. , S. Ashok, J.P. Chevallier, N.M. Johnson, B.L. Sopori, H. Okushi, (Eds.), MRS Symposia Proceedings, Materials Research Society, Pittsburgh, PA; Karazhanov, S.Z., Kroll, P., Holt, A., Bentzen, A., Ulyashin, A., Comparative analysis of electronic structure and optical properties of crystalline and amorphous silicon nitrides (2006) J. Appl. Phys., 106, p. 053717; Yuan, C.A., van der Sluis, O., (Kouchi)Zhang, G.Q., Ernst, L.J., van Driel, W.D., van Silfhout, R.B.R., Molecular simulation on the material/interfacial strength of the low-dielectric materials (2007) Micro. Rel., 47, pp. 1483-1491; Do, D., Herrera, L., Do, H., A new method to determine pore size and its volume distribution of porous solids having known atomistic configuration (2008) J. Colloid Interface Sci., 328, p. 110; Kowalczyk, P., Gauden, P.A., Terzyk, A.P., Structural properties of amorphous diamond-like carbon: percolation, cluster, and pair correlation analysis (2012) RSC Adv., 2, p. 4292; Caro, M.A., Zoubkoff, R., Lopez-Acevedo, O., Laurila, T., Atomic and electronic structure of tetrahedral amorphous carbon surfaces from density functional theory: properties and simulation strategies (2014) Carbon, 77, p. 1168; Raymunt, A.C., Clancy, P., Structural characterization of amorphous materials applied to low-k organosilicate materials (2014) Thin Solid Films, 562, p. 411; Anderson, G.W., Guionnet, A., Zeitouni, O., (2009) An Introduction to Random Matrices, , Cambridge University Press, Cambridge; Lippert, G., Hutter, J., Parrinello, M., The gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations (1999) Theo. Chem. Acc., 103, p. 124; Vande Vondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., QUICKSTEP: fast and accurate density functional calculations using a mixed gaussian and plane waves approach (2005) Comp. Phys. Comm., 167, p. 103. , http://cp2k.berlios.de, CP2K developers group:; Perdew, J., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple (1996) Phys. Rev. Lett., 77, p. 3865; Goedecker, S., Treter, M., Hutter, J., Separable dual-space gaussian pseudopotentials (1996) Phys. Rev. B, 54, p. 1703; Leitsmann, R., Böhm, O., Plänitz, P., Radehaus, C., Schaller, M., Schreiber, M., Adsorption mechanisms of fluorocarbon polymers at ultra low-k surfaces (2010) Surf. Sci., 604, p. 1808; Singer, P., Pursuing the perfect low-k dielectric (1998) Semicond. Int., 21, p. 90; Maex, K., Baklanov, M.R., Shamiryan, D., Iacopi, F., Brongersma, S.H., Yanovitskaya, Z.S., Low dielectric constant materials for microelectronics (2003) J. Appl. Phys., 93, p. 8793; Lee, W.W., Ho, P., Low-dielectric-constant materials for ULSI interlayer-dielectric applications (1997) MRS Bull., 10, p. 19; Miyoshi, H., Theoretical analysis of elastic modulus and dielectric constant for low-k two-dimensional periodic porous silica films (2004) J. Appl. Phys., 43, p. 498; Leitsmann, R., Böhm, O., Plänitz, P., Radehaus, C., Schaller, M., Schreiber, M., Dissolution of CF-polymer films at ultra low-k surfaces using diluted HF (2012) ECS J. Solid State Sci. Technol., 1, p. N14; Holleman, A., Wiberg, E., (2001) Inorganic Chemistry, , Academic Press, San Diego; Grill, A., Neumayer, D., Structure of low dielectric constant to extreme low dielectric constant SiCOH films: fourier transform infrared spectroscopy characterization (2003) J. Appl. Phys., 94, p. 6697; Gates, S., Neumayer, D., Sherwood, M., Grill, A., Wang, X., Sankarapandian, M., Preparation and structure of porous dielectrics by plasma enhanced chemical vapor deposition (2007) J. Appl. Phys., 101, p. 094103; Xu, Y.-N., Ching, W.Y., Electronic structure and optical properties of alpha and beta phases of silicon nitride, silicon oxynitride, and with comparison to silicon dioxide (1995) Phys. Rev. B, 51, p. 17379; Naskar, S., Deposition and Characterization of Siliconoxynitride Material for the Fabrication of Optical Waveguides (2006), PhD Thesis, Case Western Reserve University, Cleveland, United States},
correspondence_address1={Leitsmann, R.; AQcomputare GmbHGermany},
publisher={Elsevier},
issn={2210271X},
language={English},
abbrev_source_title={Comput. Theor. Chem.},
document_type={Article},
source={Scopus},
}

@ARTICLE{Drescher2015,
	author = {Drescher, Maximilian and Naumann, Andreas and Sundqvist, Jonas and Erben, Elke and Grass, Carsten and Trentzsch, Martin and Lazarevic, Florian and Leitsmann, Roman and Plaenitz, Philipp},
	title = {Fluorine interface treatments within the gate stack for defect passivation in 28nm high-k metal gate technology},
	year = {2015},
	journal = {Journal of Vacuum Science and Technology B:Nanotechnology and Microelectronics},
	volume = {33},
	number = {2},
	doi = {10.1116/1.4913947},
	url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84924942347&doi=10.1116%2f1.4913947&partnerID=40&md5=37c3d1f2ebaeec810fecb50669881e4e},
	affiliations = {Fraunhofer IPMS-CNT, Königsbrückerstraße 178, Dresden, 01099, Germany; Globalfoundries, Wilschdorfer Landstraße 101, Dresden, 01109, Germany; MATcalc, GWT-TUD, Annabergerstraße 240, Chemnitz, 09125, Germany},
	abstract = {A novel method of fluorine incorporation into the gate dielectric by gaseous thermal NF3 interface treatments for defect passivation have been investigated in 28nm high-k metal gate technology with respect to improvement in device reliability. The thermal treatment suppresses physical interface regrowth observed in previous plasma-assisted fluorine treatments. Detailed defect characterization by spectroscopic charge pumping is used to characterize the influence of fluorine on trap states in the interfacial oxide layer. Comprehensive structural as well as electrical characterization linked with bias temperature instability measurements indicates the potential of improving reliability in high-k metal gate technology by gaseous introduction of fluorine into the gate dielectric. © 2015 American Vacuum Society.},
	keywords = {Defects; Fluorine; Gate dielectrics; Passivation; Bias temperature instability; Defect characterization; Defect passivation; Device reliability; Electrical characterization; HIGH-K metal gates; Interfacial oxide layers; Spectroscopic charge pumping; Integrated circuits},
	publisher = {American Institute of Physics Inc.},
	issn = {21662746},
	language = {English},
	abbrev_source_title = {J. Vac. Sci. Technol. B. Nanotechnol. microelectron.},
	type = {Article},
	publication_stage = {Final},
	source = {Scopus},
	note = {Cited by: 12}
}


@ARTICLE{Öttking2015547,
author={Öttking, R. and Kupke, S. and Nadimi, E. and Leitsmann, R. and Lazarevic, F. and Plänitz, P. and Roll, G. and Slesazeck, S. and Trentzsch, M. and Mikolajick, T.},
title={Defect generation and activation processes in HfO2 thin films: Contributions to stress-induced leakage currents},
journal={Physica Status Solidi (A) Applications and Materials Science},
year={2015},
volume={212},
number={3},
pages={547-553},
doi={10.1002/pssa.201431697},
note={cited By 23},
affiliation={AQcomputare, Business Unit MATcalc, Annaberger Straße 240, Chemnitz, 09125, Germany; NaMLab GGmbH, Nöthnitzer Street 64, Dresden, 01187, Germany; K. N. Toosi University of Technology, Faculty of Electrical Engineering, Tehran, 14317-14191, Iran; Globalfoundries Dresden, Wilschdorfer Landstraße 101, Dresden, 01109, Germany; Technische Universität Dresden, Fakultät Elektrotechnik und Informationstechnik, Institut für Halbleiter- und Mikrosystemtechnik, Helmholtzstraße 10, Dresden, 01069, Germany},
abstract={An important source of degradation in thin dielectric material layers is the generation and migration of oxygen vacancies. We investigated the formation of Frenkel pairs (FPs) in HfO2 as the first structural step for the creation of new defects as well as the migration of preexisting and newly built oxygen vacancies by nudged elastic band (NEB) calculations and stress induced leakage current (SILC) experiments. The analysis indicates, that for neutral systems no stable intimate FPs are built, whereas for the charge states q = ± 2 FPs are formed at threefold and at fourfold coordinated oxygen lattice sites. Their generation and annihilation rate are in equilibrium according to the Boltzmann statistics. Distant FPs (stable defects) are unlikely to build due to high formation energies and therefore cannot be accounted for the measured gate leakage current increase of nMOSFETs under constant voltage stress. The negatively charged oxygen vacancies were found to be very immobile in contrast to positively charged V0's with a low migration barrier that coincides well with the experimentally obtained activation energy. We show that rather the activation of preexisting defects and migration towards the interface than the defect generation are the cause for the gate oxide degradation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.},
author_keywords={density functional theory;  HfO2;  high-κ materials;  MOSFETs;  stress induced leakage currents;  vacancies},
keywords={Activation energy;  Chemical activation;  Defects;  Degradation;  Density functional theory;  Dielectric materials;  Gate dielectrics;  Hafnium oxides;  Leakage (fluid);  Leakage currents;  MOSFET devices;  Oxygen;  Vacancies, Boltzmann statistics;  Constant voltage stress;  Gate oxide degradation;  Gate-leakage current;  HfO2;  MOSFETs;  Nudged elastic band;  Stress-induced leakage current, Oxygen vacancies},
references={Foster, A.S., Lopez Gejo, F., Shluger, A.L., Nieminen, R.M., (2002) Phys. Rev. B, 65, p. 174117; Zheng, J.X., Ceder, G., Maxisch, T., Chim, W.K., Choi, W.K., (2007) Phys. Rev. B, 75, p. 104112; Alkauskas, A., Broqvist, P., Pasquarello, A., (2008) Phys. Rev. Lett, 101, p. 046405; Zheng, J.X., Ceder, G., Chim, W.K., (2008) Phys. Status Solidi RRL, 2, p. 227; Broqvist, P., Alkauskas, A., Godet, J., Pasquarello, A., (2009) J. Appl. Phys, 105, p. 061603; Nadimi, E., Schreiber, M., Öttking, R., Plänitz, Ph., Radehaus, C., Trentzsch, M., Kelwing, T., Carter, R., (2011) J. Phys.: Condens. Matter, 23, p. 365502; Cartier, E., Kerber, A., (2009) Int. Reliab. Phys. Symp, p. 486; Kerber, A., Cartier, E.A., (2009) IEEE Trans. Dev. Mater. Reliab, 9, p. 147; Kerber, A., Cartier, E., Pantisano, L., Degraeve, R., Kauerauf, T., Kim, Y., Hou, A., Schwalke, U., (2003) IEEE Electron Device Lett, 24, p. 87; Sahhaf, S., Degraeve, R., O'Connor, R., Kaczer, B., Zahid, M.B., Ph. Roussel, J., Pantisano, L., Groeseneken, G., (2009) IEEE Int. Reliab. Phys. Symp Montreal, p. 493; Nadimi, E., Roll, G., Kupke, S., Öttking, R., Plänitz, Ph., Radehaus, C., Schreiber, M., Mikolajick, T., (2014) IEEE Trans. Electron Devices, 61, p. 1278; Foster, A.S., Shluger, A.L., Nieminen, R.M., (2002) Phys. Rev. Lett, 89, p. 225901; Capron, N., Broqvuist, P., Pasquarello, A., (2007) Appl. Phys. Lett, 91, p. 192905; Tang, C., Ramprasad, R., (2007) Phys. Rev. B, 75, p. 241302R; Tang, C., Tuttle, B., Ramprasad, R., (2007) Phys. Rev. B, 76, p. 073306; Tang, C., Ramprasad, R., (2008) Appl. Phys. Lett, 92, p. 182908; Cho, E., Lee, B., Lee, C.-K., Han, S., Jeon, S.H., Park, B.H., Kim, Y.-S., (2008) Appl. Phys. Lett, 92, p. 233118; Tang, C., Ramprasad, R., (2010) Phys. Rev. B, 81, p. 1612; Zh, W., Ch, W.-Z., Jiu-Yu, J., Zhen-Yi, (2013) Chin. Phys. B, 22, p. 016601; Demkov, A.A., (2006) Phys. Rev. B, 74, p. 085310; Hohenberg, P., Kohn, W., (1964) Phys. Rev, 136, p. B864; Kohn, W., Sham, L.J., (1965) Phys. Rev, 140, p. A1133; Perdew, J.P., Wang, Y., (1992) Phys. Rev. B, 45, p. 13244; Perdew, J.P., Burke, K., Ernzerhof, (1996) Phys. Rev. Lett, 77, p. 3865; Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Wentzcovitch, R.M., (2009) J. Phys.: Condens. Matter, 21, p. 395502; Henkelmann, G., Uberuaga, B.P., Jõnsson, H., (2000) J. Chem. Phys, 113, p. 9901; Chudzik, M., Doris, B., Mo, R., Sleight, J., Cartier, E., Dewan, C., Park, D., Chen, T.C., (2007) VLSI Symposium Tech. Dig., p. 194; Muñoz, D., Gavartin, J.L., Shluger, A.L., Bersuker, G., (2007) Micrelectron. Eng, 84, p. 236; Bader, R.F.W., (1990) Atoms in Molecules - A Quantum Theory, , (Oxford University Press, New York, USA); O'Connor, R., Pantisano, L., Degraeve, R., Kauerauf, T., Kaczer, B., Ph. Roussel, J., Groeseneken, G., (2008) IEEE Int. Reliab. Phys. Symp, p. 324; Leitsmann, R., Plänitz, Ph., Schreiber, M., (2015) In-Vitro Materials Design, , (Wiley-VCH, Weinheim, Germany); Broqvist, P., Pasquarello, A., (2006) Appl. Phys. Lett, 89, p. 262904; Ioannou, D., Mittl, S., La Rosa, G., (2009) IEEE Trans. Dev. Mater. Rel, 9, p. 128; Crupi, F., Degraeve, R., Kerber, A., Kwak, D.H., Groeseneken, G., (2004) IEEE Int. Reliab. Phys. Symp, p. 181; Veksler, D., Bersuker, G., (2014) J. Appl. Phys, 115, p. 034517},
correspondence_address1={Leitsmann, R.; AQcomputare, Annaberger Straße 240, Germany; email: leitsmann@matcalc.de},
publisher={Wiley-VCH Verlag},
issn={18626300},
coden={PSSAB},
language={English},
abbrev_source_title={Phys. Status Solidi A Appl. Mater. Sci.},
document_type={Article},
source={Scopus},
}

@ARTICLE{Nadimi20141278,
author={Nadimi, E. and Roll, G. and Kupke, S. and Öttking, R. and Plänitz, P. and Radehaus, C. and Schreiber, M. and Agaiby, R. and Trentzsch, M. and Knebel, S. and Slesazeck, S. and Mikolajick, T.},
title={The degradation process of high-k SiO2/HfO2 gate-stacks: A combined experimental and first principles investigation},
journal={IEEE Transactions on Electron Devices},
year={2014},
volume={61},
number={5},
pages={1278-1283},
doi={10.1109/TED.2014.2313229},
art_number={6782397},
note={cited By 14},
affiliation={Electrical Engineering Department, K. N. Toosi University of Technology, Tehran 19697, Iran; Namlab GGmbH, Dresden 01187, Germany; GWT-TUD GmbH-Geschäftsstelle Chemnitz, Chemnitz 09125, Germany; Institute of Physics, Ilmenau University of Technology, Ilmenau 98693, Germany; Institute of Physics, Chemnitz University of Technology, Chemnitz 09107, Germany; Globalfoundries Module One LC and Company, KG, Dresden 01109, Germany; Institute of Semiconductors and Microsystems, Technische Universität Dresden, Dresden 01069, Germany},
abstract={Theoretical and experimental methods are applied to investigate the degradation of SiO2/O2 gate-stacks in state-of-the-art MOSFETs. A combination of density functional theory and nonequilibrium Green's function formalism has been applied to the atomic scale calculation of the leakage current through SiO2/O2 dielectrics. Samples with different dielectric stacks have been taken into account to study the thickness dependence of SiO2 and HfO2 on the leakage current. The calculated results show a good agreement with the leakage current and constant voltage stress measurements. The current influenced by oxygen vacancies, particularly in the High-k dielectric close to the SiO2/O2 interface has been analyzed. Comparison between the measurement and simulation results show that oxygen vacancy defects in the HfO2 are a likely cause for progressive stress-induced leakage current in MOSFETs with ultrathin High-k gate-stack. © 1963-2012 IEEE.},
author_keywords={Density functional theory (DFT);  high-k;  leakage current;  MOSFETs;  nonequilibrium Green's function (NEGF);  oxygen vacancies;  stress-induced leakage current (SILC)},
keywords={Density functional theory;  Dielectric materials;  Green's function;  Hafnium oxides;  Leakage currents;  Oxygen vacancies, Atomic-scale calculation;  First-principles investigations;  high-k;  Measurement and simulation;  MOSFETs;  Non-equilibrium Green's function;  Non-equilibrium Green's function formalism;  Stress-induced leakage current, MOSFET devices},
references={(2012) The International Technology Roadmap for Semiconductors, , http://public.itrs.net; Bersuker, G., Breakdown in the metal/high-k gate-stack: Identifying the 'weak link' in the multilayer dielectric (2008) Proc. IEEE IEDM, pp. 1-4. , Dec; Ribes, G., Review on high-k dielectrics reliability issues (2005) IEEE Trans. Device Mater. Rel., 5 (1), pp. 5-19. , Mar; Cartier, E., Kerber, A., Stress-induced leakage current and defect generation in nFETs with HfO2/TiN gate-stacks during positive bias temperature stress (2009) Proc. IEEE IRPS, pp. 486-492. , Apr; Reimbold, G., Mitard, J., Garros, X., Leroux, C., Ghibaudo, G., Martin, F., Initial and PBTI-induced traps and charges in Hf-based oxides/TiN stacks (2007) Microelectron. Rel., 47 (4-5), pp. 489-496; Nadimi, E., Planitz, P., Ottking, R., Schreiber, M., Radehaus, C., Single and multiple oxygen vacancies in ultrathin SiO2 gate dielectric and their influence on the leakage current: An Ab initio investigation (2010) IEEE Electron Device Lett., 31 (8), pp. 881-883. , Aug; Knebel, S., Influence of frequency dependent time to breakdown on high-k/metal gate reliability (2013) IEEE Trans. Electron Device, 60 (7), pp. 2368-2371. , Jul; Robertson, J., Xiong, K., Clark, S.J., Band gaps and defect levels in functional oxides (2006) Thin Solid Films, 496 (1), pp. 1-7; Hur, J.-H., Park, S., Chung, U.-I., First principles study of oxygen vacancy states in monoclinic ZrO 2: Interpretation of conduction characteristics (2012) J. Appl. Phys., 112 (11), pp. 1137191-1137195; Sacconi, F., Jancu, J.M., Povolotskyi, M., Di Carlo, A., Full-band tunneling in high-k oxide MOS structures (2007) IEEE Trans. Electron Device, 54 (12), pp. 3168-3176. , Dec; Mao, L.F., Wang, Z.O., First-principles simulations of the leakage current in metal-oxide-semiconductor structures caused by oxygen vacancies in HfO 2 high-K gate dielectric (2008) Phys. Status Solidi A, 205 (1), pp. 199-203; Brandbyge, M., Mozos, J.-L., Ordejon, P., Taylor, J., Stokbro, K., Density-functional method for nonequilibrium electron transport (2002) Phys. Rev. B, 65, pp. 1654011-16540117. , Mar; Alkauskas, A., Broqvist, P., Devynck, F., Pasquarello, A., Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations (2008) Phys. Rev. Lett., 101 (10), p. 106802; Nadimi, E., Ottking, R., Ottking, R., Wieczorek, K., Radehaus, C., First principle calculation of the leakage current through the SiO 2 and SiOxNy gate dielectrics in MOSFETs (2010) IEEE Trans. Electron Device, 57 (3), pp. 690-695. , Mar; James, D., High-k/metal gates in leading edge silicon devices (2012) Proc. ASMC, pp. 346-353; Cao, K.M., BSIM4 gate leakage model including source-drain partition (2000) Proc. IEEE IEDM, pp. 815-818. , Dec; Vandelli, L., Padovani, A., Larcher, L., Southwick, R.G., Knowlton, W.B., Bersuker, G., A physical model of the temperature dependence of the current through SiO2/HfO2 stacks (2011) IEEE Trans. Electron Device, 58 (9), pp. 2878-2886. , Aug; Chen, C.H., Downscaling limit of the equivalent oxide thickness in formation of ultrathin gate dielectric by thermal-enhanced remote plasma nitridation (2002) IEEE Trans. Electron Device, 49 (5), pp. 840-844. , Sep; Robertson, J., High dielectric constant gate oxides for metal oxide Si transistors (2006) Rep. Progr. Phys., 69 (2), p. 327; Yeo, Y.C., King, T.J., Hu, C., MOSFET gate leakage modeling and selection guide for alternative gate dielectrics based on leakage current considerations (2003) IEEE Trans. Electron Device, 50 (1), pp. 1027-1035. , Apr; Tsai, W., Performance comparison of sub 1 nm sputtered TiN/HfO2/nMOS and pMOSFETs (2003) Proc. IEEE IEDM, pp. 1-4. , Dec; Xiong, K., Robertson, J., Gibson, M.C., Clark, S.J., Defect energy levels in HfO2 high-dielectric-constant gate oxide (2005) Appl. Phys. Lett., 87 (18), pp. 1835051-1835053. , Oct; Nadimi, E., Radehaus, C., Nakhmedov, E.P., Wieczorek, K., Calculation of the direct tunneling current in a metal-oxide- semiconductor structure with one-side open boundary (2006) J. Appl. Phys., 99 (10), pp. 1045011-1045017; Feng, Y.P., Lim, A.T.L., Li, M.F., Negative-U property of oxygen vacancy in cubic HfO2 (2005) Appl. Phys. Lett., 87 (6), pp. 0621051-0621053; Leblebici, Y., Kang, S.M., A one-dimensional MOSFET model for simulation of hot carrier induced device and circuit degradation (1990) Proc. Symp. Circuits Syst., pp. 109-112; Kerber, A., Origin of the threshold voltage instability in SiO2/HfO 2 dual layer gate dielectrics (2003) Electron Device Lett., 24 (2), pp. 87-89; Chowdhury, N.A., Misra, D., Charge trapping at deep states in Hf-silcate based high-k dielectrics (2007) J. Electrochem. Soc., 154 (2), pp. G30-G37; Caprona, N., Broqvist, P., Pasquarello, A., Migration of oxygen vacancy in HfO2 and across the HfO 2/SiO2 interface: A first-principles investigation (2007) Appl. Phys. Lett., 91 (19), pp. 1929051-1929053},
publisher={Institute of Electrical and Electronics Engineers Inc.},
issn={00189383},
coden={IETDA},
language={English},
abbrev_source_title={IEEE Trans. Electron Devices},
document_type={Article},
source={Scopus},
}

@CONFERENCE{Leitsmann2013,
author={Leitsmann, R. and Planitz, P. and Nadimi, E. and Ottking, R.},
title={Oxygen related defects and the reliability of high-k dielectric films in FETs},
journal={2013 IEEE International Semiconductor Conference Dresden - Grenoble: Technology, Design, Packaging, Simulation and Test, ISCDG 2013},
year={2013},
doi={10.1109/ISCDG.2013.6656327},
art_number={6656327},
note={cited By 1; Conference of 2013 IEEE International Semiconductor Conference Dresden - Grenoble: Technology, Design, Packaging, Simulation and Test, ISCDG 2013 ; Conference Date: 26 September 2013 Through 27 September 2013;  Conference Code:101950},
affiliation={AQcomputare GmbH, Annaberger Str. 240, 09125 Chemnitz, Germany; GWT-TUD GmbH, Blasewitzer Str. 43, 01307 Dresden, Germany},
abstract={The interaction between oxygen vacancies and dopant atoms in HfO 2 dielectric were studied using first principles total energy calculations. Beside La dopants also the influence of fluorine and nitrogen atoms has been studied. La dopants in the vicinity of a neutral oxygen vacancy (VO) are more stable compared to the La defects far from VO centers. Furthermore, La atoms lead to a shift of the defect states of oxygen vacancies towards the conduction band edge. A similar but more pronounced effect can be observed by fluorine and nitrogen atoms filling the VO centers. These elements may therefore contribute to the reduction of the gate leakage current and improvement of the device reliability. © 2013 IEEE.},
author_keywords={ab initio;  HfO2;  high-k;  leakage current;  reliability},
keywords={Ab initio;  First principles total energy calculations;  Gate-leakage current;  HfO2;  high-k;  High-k dielectric films;  Neutral oxygen vacancy;  Oxygen-related defects, Atoms;  Calculations;  Chip scale packages;  Dielectric films;  Doping (additives);  Fluorine;  Hafnium oxides;  Leakage currents;  Nitrogen;  Oxygen vacancies;  Reliability, Defects},
references={Nadimi, E., Öttking, R., Plänitz, Ph., Trentzsch, M., Kelwing, T., Carter, R., Schreiber, M., Radehaus, C., (2011) J. Phy. Condens. Matter, 23, p. 365502; Liu, D., Robertson, J., (2009) Appl. Phys. Lett., 94, p. 042904; Mao, L.F., Wang, Z.O., (2008) Phys. Status Solidi A, 205, pp. 199-203; Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865; http://www.quantum-espresso.org; Troullier, N., Martins, J.L., (1991) Phys. Rev. B, 43, p. 1993; Broqvist, P., Pasquarello, A., (2006) Appl. Phys. Lett., 89, p. 262904; Öttking, R., Nadimi, E., Plänitz, Ph., Trentzsch, M., Kupke, S., Roll, G., Slesazeck, S., Mikolajick, T., unpublished; Cartier, E., Kerber, A., (2009) IEEE 47th Annual International Reliability Physics Symposium, Montreal},
correspondence_address1={AQcomputare GmbH, Annaberger Str. 240, 09125 Chemnitz, Germany},
address={Dresden},
isbn={9781479912506},
language={English},
abbrev_source_title={IEEE Int. Semicond. Conf. Dresden - Grenoble: Technol., Des., Packag., Simul. Test, ISCDG},
document_type={Conference Paper},
source={Scopus},
}

@ARTICLE{Böhm201363,
author={Böhm, O. and Leitsmann, R. and Plänitz, P. and Oszinda, T. and Schaller, M. and Schreiber, M.},
title={Novel k-restoring scheme for damaged ultra-low-k materials},
journal={Microelectronic Engineering},
year={2013},
volume={112},
pages={63-66},
doi={10.1016/j.mee.2013.05.017},
note={cited By 7},
affiliation={GWT-TUD GmbH, Material Calculation, Annaberger Str. 240, 09125 Chemnitz, Germany; Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz, Germany; Globalfoundries Dresden Module Two Gmbh and Co. KG, Germany},
abstract={In this study we have investigated the silylation of hydroxyl groups in carbon depleted ultra-low-k materials with different silylation agents - the so called k-restoring process. All calculations are based on density-functional theory using a GGA-PBE functional. We have compared the silylation performance of several silylation agents with respect to thermochemical parameters and the size of the molecules, which is a restricting factor for the diffusion inside porous ultra-low-k materials. Under these circumstances bis(dimethylamino) dimethylsilane (DMADMS) is one of most promising silylation agents. We have also studied additionally undesirable side reactions. We found that the usage of repair chemicals with two reactive groups can lead to a polymerisation of siloxane chains and a carbon depletion in the presence of water. Therefore, we have developed a novel k-restoring scheme, where we recommend the combined usage of repair chemicals with one and two reactive groups. We have shown that the most effective combination is hexamethyldisilazane (HMDS) and DMADMS. © 2013 Elsevier B.V. All rights reserved.},
author_keywords={Ab initio;  DFT;  k-Restoring;  ULK;  Ultra low k},
keywords={Ab initio;  DFT;  k-Restoring;  ULK;  Ultra low-k, Repair, Calculations},
references={Singer, P., Pursuing the perfect low-k dielectric (1998) Semicond. Int., 21, p. 90; Maex, K., Baklanov, M.R., Shamiryan, D., Iacopi, F., Brongersma, S.H., Yanovitskaya, Z.S., Low dielectric constant materials for microelectronics (2003) Appl. Phys. Rev., 93, p. 8793; Lee, S., Woo, J., Jung, D., Yang, J., Boo, J., Kim, H., Chae, H., Effect of etching on dielectric constant and surface composition of SiCOH low-k films in inductively coupled fluorocarbon plasmas (2009) Thin Solid Films, 517, p. 3942; Chaabouni, H., Chapelon, L.L., Aimadeddine, M., Vitiello, J., Farcy, A., Delsol, R., Brun, P., Torres, J., Sidewall restoration of porous ultra low-k dielectrics for sub-45 nm technology nodes (2007) Microelectronic Engineering, 84 (11), pp. 2595-2599. , DOI 10.1016/j.mee.2007.05.029, PII S0167931707005965; Gun'Ko, V.M., Vedamuthu, M.S., Henderson, G.L., Blitz, J.P., Mechanism and kinetics of hexamethyldisilazane reaction with a fumed silica surface (2000) Journal of Colloid and Interface Science, 228 (1), pp. 157-170. , DOI 10.1006/jcis.2000.6934; Böhm, O., Leitsmann, R., Plänitz, P., Radehaus, C., Schaller, M., Schreiber, M., K-Restoring processes at carbon depleted ultralow-k surfaces (2010) J. Phys. Chem. A, 115, pp. 8282-8287; Oszinda, T., Schaller, M., Schulz, S.E., Chemical repair of plasma damaged porous ultra low-k SiOCH film using a vapor phase process (2010) J. Electrochem. Soc., 157, p. 1140; Oszinda, T., Schaller, M., Gerlich, L., Fischer, D., Leppack, S., Bartsch, C., Schulz, S.E., Electrical property improvements of ultra low-k ILD using a silylation process feasible for process integration (2011) Interconnect Technology Conference and 2011 Materials for Advanced Metallization (IITC/MAM), , IEEE International; Fischer, T., Ahner, N., Zimmermann, S., Schaller, M., Schulz, S.E., Influence of thermal cycles on the silylation process for recovering k-value and chemical structure of plasma damaged ultra-low-k materials (2012) Microelectr. Eng., 92, pp. 53-58; Vandevondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., QUICKSTEP: Fast and accurate density functional calculations using a mixed gaussian and plane waves approach (2005) Comp. Phys. Commun., 167, p. 103. , (CP2K developers group: http://cp2k.berlios.de); Henkelman, G., Uberuaga, B.P., Jonsson, H., Climbing image nudged elastic band method for finding saddle points and minimum energy paths (2000) Journal of Chemical Physics, 113 (22), pp. 9901-9904. , DOI 10.1063/1.1329672; Böhm, O., Leitsmann, R., Plänitz, P., Radehaus, C., Schaller, M., Schreiber, M., Silylation of siliconbonded hydroxyl groups by silazanes and siloxanes containing an acetoxy group. N-trimethylsilylimidazole vs. dimethyldiacetoxysilane (2012) Comp. Theor. Chem., 991, pp. 44-47},
correspondence_address1={Böhm, O.; GWT-TUD GmbH, Annaberger Str. 240, 09125 Chemnitz, Germany; email: boehm@matcalc.de},
issn={01679317},
coden={MIENE},
language={English},
abbrev_source_title={Microelectron Eng},
document_type={Article},
source={Scopus},
}

@ARTICLE{Leitsmann2012,
author={Leitsmann, R. and Böhm, O. and Plänitz, Ph. and Radehaus, C. and Schaller, M. and Schreiber, M.},
title={Dissolution of CF-polymer films at ultra low-k surfaces using diluted HF},
journal={ECS Journal of Solid State Science and Technology},
year={2012},
volume={1},
number={1},
pages={N14-N17},
doi={10.1149/2.007201jss},
note={cited By 3},
affiliation={GWT-TUD GmbH, Material Calculation, Chemnitz 09125, Germany; Institut für Physik, Technische Universität Chemnitz, Chemnitz 09107, Germany; Globalfoundries Dresden Module Two Gmbh and Co. KG, Germany},
abstract={We report ab initio investigations about the dissolution of fluorocarbon polymer films at ultra low-k surfaces. In particular C-C and Si-C bond breaking mechanisms using diluted HF as cleaning chemical are investigated in detail.We found that the activation energy of C-C bond breaking reactions is mainly determined by the dissociation energy of the corresponding CF polymer. In contrast to this the activation energy of Si-C bond breaking reactions is much smaller.We conclude that industrial cleaner based on dHF cannot very efficiently dissolve pore sealing CF polymer films at ultra low-k surfaces. But with increasing porosity, increasing Si content or increasing dangling bond density of the CF polymer film the cleaning efficiency of dHF should increase. © 2012 The Electrochemical Society.},
references={Singer, P., (1998) Semicond. Int., 21, p. 90; Maex, K., Baklanov, M.R., Shamiryan, D., Iacopi, F., Brongersma, S.H., Yanovitskaya, Z.S., (2003) Appl. Phys. Rev., 93, p. 8793; Lee, W.W., Ho, P.S., (1997) MRS Bull., 22, p. 19; Miyoshi, H., (2004) Jap. J. Appl. Phys., 43, p. 498; Chapelon, L.L., Arnal, V., Broekaart, M., Gosset, L.G., Vitiello, J., Torres, J., (2004) Microelec. Eng., 76, p. 1; Smirnov, V.V., Stengach, A.V., Gaynullin, K.G., Pavlovskya, V.A., Raufb, S., Ventzek, P.L.G., (2007) J. App. Phys., 101, p. 053307; Puyrenier, W., Rouessac, V., Broussous, L., Rebiscoul, D., Ayral, A., (2006) Microelec. Eng., 83, p. 2314; Furuya, K., Nakanishi, R., Okumura, H., Makoto, M., Harata, A., (2008) Thin Solid Films, 516, p. 6028; Satyanarayana, S., McGowan, R., White, B., Hosali, S.D., (2005) Advanced Micro Devices - Semiconductor International; Matsui, M., Uchida, F., Kojima, M., Tokunaga, T., Yano, F., Hasegawa, M., (2002) J. Vac. Sci. Technol. A, 20, p. 117; Lippert, G., Hutter, J., Parrinello, M., (1999) Theo. Chem. Acc., 103, p. 124; Vandevondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., (2005) Comp. Phys. Comm., 167, p. 103. , http://cp2k.berlios.de, CP2K developers group; Perdew, J., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865; Laasonen, K., Larrucea, J., Sillapää, A., (2006) J. Phys. Chem., 110, p. 12699; Goedecker, S., Treter, M., Hutter, J., (1996) Phys. Rev. B, 54, p. 1703; Vandevondele, J., Hutter, J., (2007) J. Chem. Phys., 127, p. 114105; Gallaher, K., Yokozeki, A., Bauer, S., (1974) J. Phys. Chem., 78, p. 2389; Rempfer, B., Pfafferott, G., Oberhammer, H., Beckers, H., Bürger, H., Eujen, R., Boggs, J.E., (1986) Rev. Chim. Mineral., 23, p. 551; Beckers, H., Bürger, H., Eujen, R., Rempfer, B., Oberhammer, H., (1986) J. Mol. Structure, 140, p. 281; Blake, A., Ebsworth, E., Henderson, S., Welch, A., (1985) Acta Cryst. C, 41, p. 1141; Henkelman, G., Uberuaga, B., Jonsson, H., (2000) J. Chem. Phys, 113, p. 9901; Henkelman, G., Jonsson, H., (2000) J. Chem. Phys, 113, p. 9978; Sheppard, D., Terrell, R., Henkelman, G., (2008) J. Chem. Phys., 128, p. 134106; Henkelman, G., Johannesson, G., Jonsson, H., (2000) Methods for Finding Saddle Points and Minimum Energy Paths, in Progress on Theoretical Chemistry and Physics, pp. 269-300. , Kluwer Academic Publishers ed. S. D. Schwartz; Leitsmann, R., Böhm, O., Plänitz, P., Radehaus, C., Schaller, M., Schreiber, M., (2010) Surf. Sci., 604, p. 1808; Judge, J.S., (1971) J. Electrochem. Soc., 118, p. 1772; Parisi, G.I., Haszko, S.E., Rozgonyi, G.A., (1977) J. Electrochem. Soc., 124, p. 917; Watanabe, D., Aoki, H., Itano, M., Kezuka, T., Kimura, C., Sugino, T., (2009) Microelec. Eng., 86, p. 2161; Tago, K., Kazumi, H., Kobayashi, K., (1998) J. Alloy and Comp., 279, p. 60; Flaherty, D., Kasper, M., Baio, J., Graves, D., Winters, H., Winstead, C., McKoy, V., (2006) J. Phys. D: Appl. Phys., 39, p. 4393},
correspondence_address1={GWT-TUD GmbH, , Chemnitz 09125, Germany},
issn={21628769},
language={English},
abbrev_source_title={ECS J. Solid State Sci. Technol.},
document_type={Article},
source={Scopus},
}

@ARTICLE{Böhm201244,
author={Böhm, O. and Leitsmann, R. and Plänitz, P. and Radehaus, C. and Schaller, M. and Schreiber, M.},
title={Silylation of silicon bonded hydroxyl groups by silazanes and siloxanes containing an acetoxy group. N-trimethylsilylimidazole vs. dimethyldiacetoxysilane},
journal={Computational and Theoretical Chemistry},
year={2012},
volume={991},
pages={44-47},
doi={10.1016/j.comptc.2012.03.019},
note={cited By 4},
affiliation={GWT-TUD GmbH, Material Calculation, Annaberger Str. 240, 09125 Chemnitz, Germany; Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz, Germany; GLOBALFOUNDRIES Dresden Module Two LLC and Co. KG, Wilschdorfer Landstraße 101, 01109 Dresden, Germany},
abstract={In this paper the silylation of silicon bonded hydroxyl groups by the two silylation agents N-trimethylsilylimidazole and diacetoxydimethylsilane is studied. We have used state of the art density functional theory calculations. To estimate minimum energy reaction paths and transition states, the climbing image nudged elastic band method was applied. For both silyation agents hydrogen bridged prereaction complexes were found. Our calculations have shown that the activation energy of the silylation with diacetoxydimethylsilane is smaller than by silylation with N-trimethylsilylimidazole. But in contrast, the silylation with N-trimethylsilylimidazole shows a larger reaction energy. Therefore, depending on their application, both chemicals are promising silylation agents. © 2012 Elsevier B.V.},
author_keywords={Density functional theory;  Hydroxyl groups;  NEB;  Nudged elastic band;  Silylation;  Ultra low k},
references={Kashutina, M.V., Ioffe, S.L., Tartakovskii, V.A., Silylation of organic compounds (1975) Russ. Chem. Rev., 44, pp. 1620-1648; Böhm, O., Leitsmann, R., Plänitz, P., Radehaus, C., Schaller, M., Schreiber, M., K-Restoring processes at carbon depleted ultralow-k surfaces (2010) J. Phys. Chem. A, 115, pp. 8282-8287; Zhao, X.S., Su, F., Yan, Q., Guo, W., Yin, X., Templating methods for preparation of porous structures (2006) J. Mater. Chem., 16, pp. 637-648; Chaabouni, H., Chapelon, L.L., Aimadeddine, M., Vitiello, J., Farcy, A., Delsol, R., Brun, P., Torres, J., Sidewall restoration of porous ultra low-k dielectrics for sub-45nm technology nodes (2007) Microelectr. Eng., 84, p. 25952599; Rajagopalan, T., Lahlouh, B., Chari, I., Othman, M.T., Biswas, N., Toma, D., Gangopadhyay, S., Hexamethyldisilazane vapor treatment of plasma damaged nanoporous methylsilsesquioxane films: structural and electrical characteristics (2008) Thin Solid Films, 516, p. 33993404; Gun'ko, V.M., Vedamuthu, M.S., Henderson, G.L., Blitz, J.P., Mechanism and kinetics of hexamethyldisilazane reaction with a fumed silica surface (2000) J. Colloid Interface Sci., 228, p. 157170; Kondoh, E., Asano, T., Arao, H., Nakashima, A., Komatsu, M., Dehydration after plasma oxidation of porous low-dielectric-constant spin-on-glass films (2000) Jpn. J. Appl. Phys., 39, pp. 3919-3923; Fang, K., Pan, X., Huang, B., Liu, J., Wang, Y., Gao, J., Simultaneous derivatization of hydroxyl and ketone groups for the analysis of steroid hormones by gcms (2010) Chromotographia, 72, pp. 949-956; Crowe, L.L., Tolbert, L.M., Silica passivation efficiency monitored by a surface-bound fluorescent dye (2008) Langmuir, 24, pp. 8541-8546; Bu, J., Rhee, H., Silylation of timcm41 by trimethylsilylimidazole and its effect on the olefin epoxidation with aqueous h2o2 (2000) Catal. Lett., 66, pp. 245-249; Perdew, J., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple (1996) Phys. Rev. Lett., 77, pp. 3865-3868; VandeVondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., QUICKSTEP: fast and accurate density functional calculations using a mixed gaussian and plane waves approach (2005) Comput. Phys. Commun., 167, p. 103. , http://cp2k.berlios.de, CP2K developers group. <>; VandeVondele, J., Hutter, J., Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases (2007) J. Chem. Phys., 127, p. 114105; Goedecker, S., Treter, M., Hutter, J., Separable dual-space gaussian pseudopotentials (1996) Phys. Rev. B, 54, pp. 1703-1710; Braslavsky, S.E., Glossary of terms used in photochemistry (2007) Pure Appl. Chem., 79, p. 370; Jonsson, H., Mills, G., Quantum and thermal effects in h2 dissociative adsorption: evaluation of free energy barriers in multidimensional quantum systems (1994) Phys. Rev. Lett., 72, pp. 1124-1127; Mills, G., Jonsson, H., Schenter, G.K., Reversible work transition state theory: application to dissociative adsorption of hydrogen (1995) Surf. Sci., 324, pp. 305-337; Jonsson, G.M.H., Jacobsen, K., (1998) Classical and Quantum Dynamics in Condensed Phase Simulations, pp. 385-404. , World Scientific, Singapore, Ch. Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions; Henkelman, G., Uberuaga, B., Jonsson, H., A climbing image nudged elastic band method for finding saddle points and minimum energy paths (2000) J. Chem. Phys, 113, pp. 9901-9904; Henkelman, G., Jonsson, H., Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points (2000) J. Chem. Phys., 113, pp. 9978-9986; Majoube, M., Vergoten, G., Assignment of normal modes for imidazole on the basis of 3-21g and 4-21g ab initio force fields (1992) J. Mol. Struct., 266, pp. 345-352},
correspondence_address1={Böhm, O.; GWT-TUD GmbH, Annaberger Str. 240, 09125 Chemnitz, Germany; email: boehm@matcalc.de},
issn={2210271X},
language={English},
abbrev_source_title={Comput. Theor. Chem.},
document_type={Article},
source={Scopus},
}

@CONFERENCE{Nadimi2011,
author={Nadimi, E. and Öcttking, R. and Plänitz, P. and Schreiber, M. and Radehaus, C.},
title={First-principles investigation of the leakage current through strained SiO2 gate dielectrics in MOSFETs},
journal={IEEE - 2011 Semiconductor Conference Dresden: Technology, Design, Packaging, Simulation and Test, SCD 2011 - International Conference, Workshop and Table-Top Exhibition},
year={2011},
doi={10.1109/SCD.2011.6068768},
art_number={6068768},
note={cited By 1; Conference of 2011 IEEE Semiconductor Conference Dresden: Technology, Design, Packaging, Simulation and Test, SCD 2011 ; Conference Date: 27 September 2011 Through 28 September 2011;  Conference Code:87448},
affiliation={Institute of Physics, Chemnitz University of Technology, Chemnitz, Germany; MATcalc, GWT-TUD, Chemnitz, Germany},
abstract={A combination of density functional theory and non-equilibrium Green's function formalism has been applied to the atomic scale calculation of the leakage current through the strained SiO2 dielectric layer of MOSFETs. This first-principles approach accounts for intrinsic strain at the Si/SiO2 interface as well as its influence on the leakage current. Furthermore, the impact of external mechanical stress on the leakage current was investigated. It is shown that compression of atomic layers along the direction perpendicular to the interface results in a lower tunneling probability and leakage current while the tensile strain in that direction leads to higher tunneling probability and consequently higher leakage current. Based on this behavior we give an explanation for the increase of the tunneling effective mass of electrons as the thickness of the dielectric layer decreases in terms of intrinsic strain at the Si/SiO2 interface. © 2011 IEEE.},
author_keywords={density functional theory;  leakage current;  mechanical stress;  MOSFETs;  non-equilibrium Green's function;  silicon dioxide;  strain},
keywords={Atomic layer;  Atomic-scale calculation;  Dielectric layer;  Effective mass;  First-principles approaches;  First-principles investigations;  Intrinsic strain;  mechanical stress;  MOSFETs;  Non-equilibrium Green's function;  Non-equilibrium Green's function formalism;  Tunneling probabilities, Calculations;  Chip scale packages;  Density functional theory;  Dielectric materials;  Gate dielectrics;  Green's function;  Leakage currents;  Semiconducting silicon compounds;  Silica;  Silicon oxides;  Strain;  Stresses;  Tensile strain, MOSFET devices},
references={The International Technology Roadmap for Semiconductors, , http:/public.itrs.net, Available; Thompson, S.E., A 90-nm logic technology featuring strained silicon (2004) IEEE Trans. Electron Devices, 51 (11), pp. 1790-1797. , Nov; Lee, M.L., Fitzgerald, E.A., Bulsara, M.T., Currie, M.T., Lochtefeld, A., Strained Si, SiGe, and Ge channels for high-mobility metal-oxide- semiconductor field-effect transistors (2005) J. Appl. Phys., 97 (1), pp. 0111011-0111027. , Jan; Thompson, S.E., Sun, G., Choi, Y.S., Nishida, T., Uniaxial-process-induced strained-Si: Extending the CMOS roadmap (2006) IEEE Trans. Electron Devices, 53 (5), pp. 1010-1020. , May; Rana, F., Tiwari, S., Buchanan, D.A., Self-consistent modeling of accumulation layers and tunneling currents through very thin oxides (1996) Appl. Phys. Lett., 69, p. 1104; Yu, H., Hou, Y.-T., Li, M.-F., Kwong, D.-L., Investigation of hole-tunneling current through ultrathin oxynitride/oxide stack gate dielectrics in p-MOSFETs (2002) IEEE Transactions on Electron Devices, 49 (7), pp. 1158-1164. , DOI 10.1109/TED.2002.1013271, PII S0018938302048852; Simonetti, O., Maurel, T., Jourdain, M., Characterization of ultrathin metal-oxide-semiconductor structures using coupled current and capacitance-voltage models based on quantum calculation (2002) J. Appl.Phys., 92 (8), pp. 4449-4458; Yeo, Y.C., King, T.J., Hu, C., MOSFET gate leakage modeling and selection guide for alternative gate dielectrics based on leakage consideration (2003) IEEE Trans. Electron Devices, 50 (4), pp. 1027-1035. , Apr; Nadimi, E., Radehaus, C., Nakhmedov, E.P., Wieczorek, K., Calculation of the direct tunneling current in a metal-oxidese- miconductor structure with one-side open boundary (2006) J. Appl. Phys., 99, pp. 1045011-1045017. , May; Nadimi, E., Golz, C., Trentzsch, M., Herrmann, L., Wieczorek, K., Radehaus, C., Tunneling effective mass of electrons in lightly N-doped SiOxNy gate insulators (2008) IEEE Trans. Electron Devices, 55 (9), pp. 2462-2468; Khairurrijal, Mizubayashi, W., Miyazaka, S., Hirose, M., Analytical model of direct tunnel current through ultrathin gate oxides (2000) J. Appl. Phys., 87 (6), pp. 3000-3005. , Mar; Nadimi, E., Plänitz, P., Öttking, R., Wieczorek, K., Radehaus, C., First Principle Calculation of the Leakage Current through SiO 2and SiOxNyGate Dielectrics in MOSFETs (2010) IEEE Trans. Electron Devices, 57, pp. 690-695. , Mar; Nadimi, E., Plänitz, P., Öttking, R., Schreiber, M., Radehaus, C., Single and multiple oxygen vacancies in ultrathin SiO2 gate dielectric and their influence on the leakage current: An ab initio investigation (2010) IEEE Electron Device Letters, 31 (8), pp. 881-883. , Aug; Städele, M., Fischer, B., Tuttle, B.R., Hess, K., Influence of defects on elastic gate tunneling currents through ultrathin SiO2 gate oxide: Predictions from microscopic models (2000) Superlattices and Microstructures, 28 (5-6), pp. 517-524; Sacconi, F., Di Carlo, A., Lugli, P., Städele, M., Jancu, J.M., Full band approach to tunneling in MOS structures (2004) IEEE Trans. Electron Devices, 51 (5), pp. 741-748; Demkov, A.A., Zhang, X., Drabold, D.A., Toward a first principle simulation and current-voltage characteristic of atomistic metal-oxide-semiconductor structures (2001) Phys. Rev. B, 64, pp. 1253061-1253064; Nakagawa, D., Kutsuki, K., Ono, T., Hirose, K., First-principle study of leakage current through SiO2 films (2006) Physica B, 376, pp. 389-391; Liu, L., Waldron, D., Timochevski, V., Guo, H., Atomistic modeling of direct tunneling in metal-oxide-semiconductor nanostructures (2006) ICSICT'06, pp. 1415-1418; Kang, J., Kim, Y.-H., Bang, J., Chang, K.J., Direct and defect assisted electron tunneling through SiO2 layers from first principles (2008) Phys. Rev. B, 77, pp. 1953211-1953215; Fonseca, L.R.C., Demkov, A.A., Knizhnik, A., Difficulties of the microscopic theory of leakage current through ultra-thin oxide barriers: Point defects (2003) Phys. Stat. Sol. (B), 239 (1), pp. 48-58; Mao, L.F., Wang, Z.O., First-principles simulations of the leakage current in metal-oxide-semiconductor structures caused by oxygen vacancies in HfO 2 high-k gate dielectric (2008) Phys. Stat. Sol. (A), 205 (1), pp. 199-203; Brandbyge, M., Mozos, J.-L., Ordejón, P., Taylor, J., Stokbro, K., Density-functional method for nonequilibrium electron transport (2002) Phys. Rev. B, 65, pp. 165401-1-17; Troullier, N., Martins, J.L., Efficient pseudopotentials for plane-wave calculations (1991) Phys. Rev. B, 43, pp. 1993-2006; Datta, S., (1995) Electronic Transport in Mesoscopic Systems, , Cambridge University Press, Cambridge; Awaji, N., Ohkubo, S., Nakanishi, T., Sugita, Y., Takasaki, K., Komiya, S., High-Density Layer at the SiO2/Si Interface Observed by Difference X-Ray Reflectivity (1996) Jpn. J. Appl. Phys., 35 (PART 2), pp. L67-L70; Eriguchi, K., Harada, Y., Niwa, M., Influence of 1 nm-Thick Structural "Strained-Layer" Near SiO2/Si Interface on Sub-4 nm-Thick Gate Oxide Reliability (1998) IEDM Tech. Dig., 1998, pp. 175-178},
correspondence_address1={Nadimi, E.; Institute of Physics, , Chemnitz, Germany; email: ebn@hrz.tu-chemnitz.de},
address={Dresden},
isbn={9781457704291},
language={English},
abbrev_source_title={IEEE - Semicond. Conf. Dresden: Technol., Des., Packag., Simul. Test, SCD - Int. Conf., Workshop Table-Top Exhibit.},
document_type={Conference Paper},
source={Scopus},
}

@CONFERENCE{Leitsmann2011,
author={Leitsmann, R. and Chicker, F. and Plänitz, Ph. and Radehaus, C. and Kretzer, U. and Scheffer-Czygan, M. and Eichler, S.},
title={Charge transition levels of boron and silicon impurities in GaAs},
journal={IEEE - 2011 Semiconductor Conference Dresden: Technology, Design, Packaging, Simulation and Test, SCD 2011 - International Conference, Workshop and Table-Top Exhibition},
year={2011},
doi={10.1109/SCD.2011.6068765},
art_number={6068765},
note={cited By 0; Conference of 2011 IEEE Semiconductor Conference Dresden: Technology, Design, Packaging, Simulation and Test, SCD 2011 ; Conference Date: 27 September 2011 Through 28 September 2011;  Conference Code:87448},
affiliation={GWT-TUD GmbH, Annaberger Str. 240, 09125 Chemnitz, Germany; Freiberg Compound Materials GmbH, Am Junger-Loewe-Schacht 5, 09599 Freiberg, Germany},
abstract={Full ab-initio Car-Parrinello (CP) calculations have been performed to study effects of defects, vacancies and antisites, as well as various boron sites in silicon doped GaAs. The calculations, which include full relaxation of all ionic coordinates, show that the triple negative gallium vacancy has the minimal formation energy in n-type conducting As-rich GaAs. In p-type semi-insulating As-rich GaAs arsenic antisites are more likely. Furthermore, in boron doped GaAs the acceptor BGa- is predicted to be the dominat defect, while silicon impurities stabalize the BAs - acceptor by forming (BAsSiGa) complex defects. © 2011 IEEE.},
keywords={Ab initio;  Antisites;  Boron-doped;  Complex defects;  Formation energies;  GaAs;  P-type;  Semi-insulating;  Silicon impurity;  Transition level;  Triple negative, Arsenic;  Boron;  Chip scale packages;  Defects;  Gallium arsenide;  Semiconducting gallium;  Vacancies, Semiconducting silicon},
references={Makov, G., Payne, M.C., Periodic boundary conditions in ab initio calculations (1995) Phys. Rev. B, 51 (7), pp. 4014-4022; Zollo, G., Nieminen, R.M., Small self-interstitial clusters in gaas (2003) J. Phys.: Condens. Matter, 15, pp. 843-853; Brozel, M.R., Newman, R.C., Özbay, B., Silicon donor-acceptor pair defects in gallium arsenide (1979) J. Phys. C: Solid State Phys., 12, pp. L785-L788; Pätzold, O., Gärtner, G., Irmer, G., Boron site distribution in doped gaas (2002) Phys. Stat. Sol. (B), 232, pp. 314-322; Thampson, F., Newman, R.C., Localized vibrational modes in gallium arsenide containing silicon and boron (1972) J. Phys. C: Solid State Phys., 5, pp. 1999-2010; Newman, R.C., The lattice locations of silicon impurities in gaas: Effects due to stoichiometry, the fermi energy, the solubility limit and dx behaviour (1994) Semicond. Sci. Technol., 9, pp. 1749-1762; Kretzer, U., (2007) Punktdefekte und Elektische Kompensation in Galliumarsenid-Einkristallen, , Dissertation, TU-Chemnitz; Northrup, J.E., Zhang, S.B., Dopant and defect energetics: Si in gaas (1993) Rev. Phys. B, 47, pp. 6791-6794; Zhang, S.B., Northrup, J.E., Chemical potential dependence of defect formation energies in gaas: Application to ga self diffusion (1991) Phys. Rev. Lett, 67 (17), pp. 2339-2342; Jones, R., Öberg, S., Ab initio calculations of the structure and dynamical properties of boron double acceptors in gaas (1991) Semicond. Sci. Technol., 6, pp. 1093-1095; Hohenberg, P., Kohn, W., Inhomogeneous electron gas (1964) Phys. Rev., 136 (3 B), pp. B864-B871; Kohn, W., Sham, L.J., Self-consistent equations including exchange and correlation effects (1965) Phys. Rev., 140 (4), pp. A1133-A1138; Goedecker, S., Teter, M., Hutter, J., Separable dual-space gaussian pseudopotentials (1996) Phys. Rev. B, 54 (3), pp. 1703-1710; Leitsmann, R., Chicker, F., Radehaus, C., Kretzer, U., Scheffer-Czygan, M., Eichler, S., Boron-silicon complex defects in gaas: An ab initio study (2011) J. Appl. Phys., 109, p. 063533; Monkhorst, H.J., Pack, J.D., (1976) Phys. Rev. B, 13 (12), pp. 5188-5192; Pöykkö, S., Puska, M., Nieminen, R., Ab initio study of fully relaxed divacancies in gaas (1996) Phys.Rev. B, 53, pp. 3813-3819; Mellouhi, F.E., Mousseau, N., Self-vacancies in gallium arsenide: An ab initio calculation (2005) Phys. Rev. B, 71, p. 125207; Jansen, R.W., Sankey, O.F., Theory of relative native- and impurity-defect abundances in compound semiconductors and the factors that influence them (1989) Phys. Rev. B, 39, pp. 3192-3206; Delerue, C., Electronic structure and electron-paramagnetic-resonance properties of intrinsic defects in gaas (1991) Phys. Rev. B, 44 (19), pp. 10525-10535; Baraff, G.A., Schlüter, M., Electronic structure, total energies, and abundances of the elementary point defects in gaas (1985) Phys. Rev. Lett., 55 (12), pp. 1327-1330; Cheong, B.H., Chang, K.J., Compensation and diffusion mechanisms of carbon dopants in gaas (1994) Phys. Rev. B, 49 (24), pp. 17436-17439; Gorczyca, I., Christensen, N.E., Svane, A., Influence of hydrostatic pressure on cation vacancies in gan, aln, and gaas (2002) Phys. Rev. B, 66, p. 075210; Puska, M.J., Electronic structures of point defects in iii-v compound semiconductors (1989) J. Phys.: Conden. Matter, 1, pp. 7348-7366; Brozel, M.R., Legg, J.B., Newman, R.C., Carbon, oxygen and silicon impurties in gallium arsenide (1978) J. Phys. D: Appl. Phys., 11, pp. 1331-1339; Hurle, D.T.J., A comprehensive thermodynamic analysis of native point defect and dopant solubilities in gallium arsenide (1999) J. Phys. C: Sold State Phys., 5, pp. 6957-7022; (1997) CPMD Code, , http://www.cpmd.org, copyright IBM Corp 1990-2004, copyright MPI für Festkö rperforschung Stuttgart, [Online]. Available},
correspondence_address1={Leitsmann, R.; GWT-TUD GmbH, Annaberger Str. 240, 09125 Chemnitz, Germany; email: leitsmann@matcalc.de},
address={Dresden},
isbn={9781457704291},
language={English},
abbrev_source_title={IEEE - Semicond. Conf. Dresden: Technol., Des., Packag., Simul. Test, SCD - Int. Conf., Workshop Table-Top Exhibit.},
document_type={Conference Paper},
source={Scopus},
}

@ARTICLE{Nadimi2011,
author={Nadimi, E. and Öttking, R. and Plänitz, P. and Trentzsch, M. and Kelwing, T. and Carter, R. and Schreiber, M. and Radehaus, C.},
title={Interaction of oxygen vacancies and lanthanum in Hf-based high-k dielectrics: An ab initio investigation},
journal={Journal of Physics Condensed Matter},
year={2011},
volume={23},
number={36},
doi={10.1088/0953-8984/23/36/365502},
art_number={365502},
note={cited By 21},
affiliation={Institute of Physics, Chemnitz University of Technology, Chemnitz, Germany; MATcalc, GWT-TUD, Chemnitz, Germany; Global Foundries, Dresden, Germany},
abstract={The interaction between oxygen vacancies and La atoms in the La doped HfO2 dielectric were studied using first principles total energy calculations. La dopants in the vicinity of a neutral oxygen vacancy (V O) show lower formation energy compared to the La defects far from VO centres. La doping in HfO2 leads to the shift of the defect states of oxygen vacancies towards the conduction band edge. A statistical average of this shift over several possible configurations of La atoms and VO shows that the incorporation of La effectively passivates the VO induced defect states leading to the reduction of the gate leakage current and improvement of the device reliability. © 2011 IOP Publishing Ltd.},
keywords={Ab initio investigation;  Conduction band edge;  Defect state;  Device reliability;  First principles total energy calculations;  Formation energies;  Gate-leakage current;  High-k dielectric;  Induced defects;  La dopant;  La doping;  Neutral oxygen vacancy;  Statistical average, Calculations;  Defects;  Dielectric materials;  Doping (additives);  Electron mobility;  Hafnium;  Hafnium oxides;  Leakage currents;  Oxygen, Oxygen vacancies},
references={http://public.itrs.net; Wilk, G.D., Wallace, R.M., Anthony, J.M., (2001) J. Appl. Phys., 89, pp. 5243-5375; Guha, S., Narayanan, V., (2009) Annu. Rev. Mater. Res., 39, pp. 181-202; Liu, D., Robertson, J., (2009) Appl. Phys. Lett., 94, p. 042904; Umezawa, N., (2007) Appl. Phys. Lett., 91, p. 132904; Xiong, K., Robertson, J., Gibson, M.C., Clark, S.J., (2005) Appl. Phys. Lett., 87, p. 183505; Guha, S., Narayanan, V., (2007) Phys. Rev. Lett., 98, p. 196101; Robertson, J., (2006) Rep. Prog. Phys., 69, pp. 327-396; Theng, J.X., Ceder, G., Maxisch, T., Chim, W.K., Choi, W.K., (2007) Phys. Rev. B, 75, p. 104112; Gavartin, J.L., Ramo, D.M., Shluger, A.L., Bersuker, G., Lee, B.H., (2006) Appl. Phys. Lett., 89, p. 082908; Song, S.C., Park, C.S., Price, J., Burham, C., Choi, R., Wen, H.C., Choi, K., Jammy, R., (2007) Tech. Dig. Int. Electron Devices Mtg, p. 337. , (Washington, DC); Samavedam, S.B., (2003) Tech. Dig. Int. Electron Devices Mtg, p. 307. , (Washington, DC); Shiraishi, K., Yamada, K., Torii, K., Akasaka, Y., Nakajima, K., Konno, M., Chikyow, T., Arikado, T., (2004) Japan. J. Appl. Phys., 43 (11 A), pp. 1413-L1415; Mao, L.F., Wang, Z.O., (2008) Phys. Status Solidi, 205, pp. 199-203; Cartier, E., Kerber, A., (2009) IEEE Int. Reliability Phys. Symp., p. 486. , Montreal; Lin, L., Robertson, J., (2009) Appl. Phys. Lett., 95, p. 012906; Lin, L., Robertson, J., (2009) Microelectron. Eng., 86, pp. 1743-1746; Medina-Montes, M.I., Selvidge, M.V., Herrera-Gomez, A., Aguirre-Tostado, F.S., Quevedo-Lopez, M.A., Wallace, R.M., (2009) J. Appl. Phys., 106, p. 053506; Yamamoto, Y., Kita, K., Kyuno, K., Toriumi, A., (2006) Appl. Phys. Lett., 89, p. 032903; An, C.H., Lee, M.S., Choi, J.Y., Kim, H., (2009) Appl. Phys. Lett., 94, p. 262901; Copel, M., Guha, S., Bojarczuk, N., Cartier, E., Narayanan, V., Paruchuri, V., (2009) Appl. Phys. Lett., 95, p. 212903; Lu, C.C., Chang-Liao, K.S., Cheng, Y.F., Wang, T.K., (2009) Microelectron. Eng., 86, pp. 1703-1706; Foster, A.S., Lopez Gejo, F., Shluger, A.L., Nieminen, R.M., (2002) Phys. Rev. B, 65, p. 174117; Robertson, J., Xiong, K., Clark, J., (2006) Thin Solid Films, 496, pp. 1-7; Tse, K., Xiong, K., Robertson, J., (2007) Microelectron. Eng., 84, pp. 2028-2031; Broqvist, P., Pasquarello, A., (2006) Appl. Phys. Lett., 89. , 262904; Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, pp. 3865-3868; Soler, J.M., Artacho, E., Gale, J.D., Garca, A., Junquera, J., Ordejn, P., Snchez-Portal, D., (2002) J. Phys.: Condens. Matter, 14, pp. 2745-2779; Troullier, N., Martins, J.L., (1991) Phys. Rev. B, 43, pp. 1993-2006; Hann, R.E., Suitch, P.R., Pentecost, J.L., (1985) J. Am. Ceram. Soc., 68, pp. C-285; Umezawa, N., Sato, M., Shiraishi, K., (2008) Appl. Phys. Lett., 93, p. 223104; Jiang, H., Gomez-Abal, R.I., Rinke, P., Scheffler, M., (2010) Phys. Rev. B, 81, p. 085119},
correspondence_address1={Nadimi, E.; Institute of Physics, , Chemnitz, Germany; email: ebn@hrz.tu-chemnitz.de},
issn={09538984},
coden={JCOME},
language={English},
abbrev_source_title={J Phys Condens Matter},
document_type={Article},
source={Scopus},
}

@ARTICLE{Böhm20118282,
author={Böhm, O. and Leitsmann, R. and Plänitz, P. and Radehaus, C. and Schreiber, M. and Schaller, M.},
title={K-restoring processes at carbon depleted ultralow-k surfaces},
journal={Journal of Physical Chemistry A},
year={2011},
volume={115},
number={29},
pages={8282-8287},
doi={10.1021/jp202851p},
note={cited By 6},
affiliation={Material Calculation, GWT-TUD GmbH, Annabergerstrasse 240, 09125 Chemnitz, Germany; Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz, Germany; Dresden Module Two GmbH and Co. KG, GLOBALFOUNDRIES, 01109 Dresden, Germany},
abstract={In this study we investigate the silylation of OH groups with different silazanes. In particular we use density functional theory and the nudged elastic band method to study the different reaction mechanisms. For the silylation reaction of hexamethyldisilazane and trimethylaminosilane with silanol, the minimum energy paths as well as the activation and reaction energies are discussed in detail. From minimum energy reaction paths we found that all studied silazanes react exothermically. Bis(dimethylamino)dimethylsilane shows the most exothermic silylation reaction with the lowest activation energies. Therefore, it is a good candidate for the chemical repair of porous films in the semiconductor k-restoring process. © 2011 American Chemical Society.},
keywords={Dimethylsilane;  Hexamethyldisilazane;  Minimum energy;  Minimum energy paths;  Nudged elastic band methods;  OH group;  Porous film;  Reaction energy;  Reaction mechanism;  Reaction paths;  Silanols;  Silazanes;  Silylation reaction;  Silylations;  Ultralow-k, Density functional theory;  Reaction kinetics, Activation energy},
references={Singer, P., (1998) Semicond. Int., 21, p. 90; Maex, K., Baklanov, M.R., Shamiryan, D., Iacopi, F., Brongersma, S.H., Yanovitskaya, Z.S., (2003) Appl. Phys. Rev., 93, p. 8793; Gates, S.M., Neumayer, D.A., Sherwood, M.H., Grill, A., Wang, X., Sankarapandian, M., (2007) J. Appl. Phys., 101, p. 094103; Chapelon, L.L., Arnal, V., Broekaart, M., Gosset, L.G., Vitiello, J., Torres, J., (2004) Microelectron. Eng., 76, p. 1; Kwak, S., Jeong, K., Rhee, S., (2004) J. Electrochem. Soc., 151, p. 11; Smirnov, V.V., Stengach, A.V., Gaynullin, K.G., Pavlovskya, V.A., Raufb, S., Ventzek, P.L.G., (2007) J. Appl. Phys., 101, p. 053307; Leitsmann, R., Böhm, O., Plänitz, P., Radehaus, C., Schaller, M., Schreiber, M., (2010) Surf. Sci., 604, p. 1808; Lee, S., Woo, J., Jung, D., Yang, J., Boo, J., Kim, H., Chae, H., (2009) Thin Solid Films, 517, p. 3942; Chaabouni, H., Chapelon, L.L., Aimadeddine, M., Vitiello, J., Farcy, A., Delsol, R., Brun, P., Torres, J., (2007) Microelectron. Eng., 84, p. 2595; Gun'Ko, V.M., Vedamuthu, M.S., Henderson, G.L., Blitz, J.P., (2000) J. Colloid Interface Sci., 228, p. 157; Rajagopalan, T., Lahlouh, B., Chari, I., Othman, M.T., Biswas, N., Toma, D., Gangopadhyay, S., (2008) Thin Solid Films, 516, p. 3399; Kondoh, E., Asano, T., Arao, H., Nakashima, A., Komatsu, M., (2000) Jpn. J. Appl. Phys., 39, p. 3919; Perdew, J., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865; Vandevondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., (2005) Comput. Phys. Commun., 167, p. 103; Zhao, Y., Truhlar, D.G., Chari, I., Othman, M.T., Biswas, N., Toma, D., Gangopadhyay, S., (2008) Theor. Chem. Acc., 120, p. 225. , (Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue); Vandevondele, J., Hutter, J., (2007) J. Chem. Phys., 127, p. 114105; Goedecker, S., Treter, M., Hutter, J., (1996) Phys. Rev. B, 54, p. 1703; Braslavsky, S.E., (2007) Pure Appl. Chem., 79, p. 370; Jonsson, H., Mills, G., (1994) Phys. Rev. Lett., 72, p. 1124; Mills, G., Jonsson, H., Schenter, G.K., (1995) Surf. Sci., 324, p. 325; Jonsson, H., Mills, G., Jacobsen, K.W., Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions (1998) Classical and Quantum Dynamics in Condensed Phase Simulations. Proceedings of the International School of Physics, , In; Berne, B. J.; Ciccotti, G.; Coker, D. F.; World Scientific: Singapore; Henkelmann, G., Uberuaga, B., Jonsson, H., (2000) J. Chem. Phys., 113, p. 9901; Henkelmann, G., Jonsson, H., (2000) J. Chem. Phys., 113, p. 9978; Fjeldberg, T., (1984) J. Mol. Struct., 112, p. 159; Olson, E.W., Standard, J.M., (2005) J. Mol. Struct., 719, p. 17; Robiette, A.G., Sheldrick, G.M., Sheldrick, W.S., Beagley, B., Cruickshank, D.W.J., Monaghan, J.J., Aylett, B.J., Ellis, I.A., (1968) Chem. Commun. (London), p. 909; Fleischer, H., McKean, D., (1999) J. Phys. Chem. A, 103, p. 727},
correspondence_address1={Böhm, O.; Material Calculation, Annabergerstrasse 240, 09125 Chemnitz, Germany; email: boehm@matcalc.de},
issn={10895639},
coden={JPCAF},
language={English},
abbrev_source_title={J Phys Chem A},
document_type={Article},
source={Scopus},
}

@ARTICLE{Leitsmann2011,
author={Leitsmann, R. and Chicker, F. and Plänitz, Ph. and Radehaus, C. and Kretzer, U. and Scheffer-Czygan, M. and Eichler, S.},
title={Boron-Silicon complex defects in GaAs: An ab initio study},
journal={Journal of Applied Physics},
year={2011},
volume={109},
number={6},
doi={10.1063/1.3561373},
art_number={063533},
note={cited By 9},
affiliation={GWT-TUD GmbH, Material Calculation, Annabergerstr. 240, 09125 Chemnitz, Germany; Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz, Germany; Freiberg Compound Materials GmbH, Am Junger-Loewe-Schacht 5, 09599 Freiberg, Germany},
abstract={First principles calculations have been performed to investigate defect equilibria of the silicon-boron pair complex (Si-B) in a GaAs matrix. For several charge states, the formation energies were evaluated within the Car-Parrinello scheme considering cation and anion substitutional site defects. The calculations, including the full relaxation of all ionic coordinates, investigate native defects and isolated substitutional silicon (Si) and boron (B) impurities. The obtained formation energies are used to calculate the impurity concentration for different growth conditions. These results can be used to estimate the effect of different thermal profiles on the distribution and electrical state of Si and B defects, which is interesting for classical process simulations. © 2011 American Institute of Physics.},
keywords={Ab initio study;  Charge state;  Complex defects;  Electrical state;  First-principles calculation;  Formation energies;  GaAs;  Growth conditions;  Impurity concentration;  matrix;  Native defect;  Process simulations;  Thermal profiles, Boron;  Boron compounds;  Calculations;  Gallium alloys;  Gallium arsenide;  Impurities;  Semiconducting gallium;  Silicon, Crystal defects},
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Technol., 9, p. 1749. , 10.1088/0268-1242/9/10/001; Brozel, M.R., Legg, J.B., Newman, R.C., (1978) J. Phys. D: Appl. Phys., 11, p. 1331. , 10.1088/0022-3727/11/9/010; Hurle, D.T.J., (1999) J. Appl. Phys., 85, p. 6957. , 10.1063/1.370506; Thampson, F., Newman, R.C., (1972) J. Phys. C, 5, p. 1999. , 10.1088/0022-3719/5/15/015; Woodhead, J., Newman, R.C., Grant, I., Rumsby, D., Ware, R.M., (1983) J. Phys. C, 16, p. 5523. , 10.1088/0022-3719/16/28/019; Gledhill, J.A., Newman, R.C., Woodhead, J., (1984) J. Phys. C, 17, p. 301. , 10.1088/0022-3719/17/11/001; Jones, R., Berg, S., (1991) Semicond. Sci. Technol., 6, p. 1093. , 10.1088/0268-1242/6/11/010; Addinall, R., Newman, R.C., (1992) Semicond. Sci. Technol., 7, p. 1005. , 10.1088/0268-1242/7/7/021; Ptzold, O., Grtner, G., Irmer, G., (2002) Phys. Status Solidi B, 232, p. 314. , 10.1002/1521-3951(200208)232:21.0.CO;2-L; Kretzer, U., Borner, F., Bunger, T., Eichler, S., Influence of boron on the point defect equilibrium in highly n-doped gallium arsenide single crystals (2007) Physica B: Condensed Matter, 401-402, pp. 246-249. , DOI 10.1016/j.physb.2007.08.158, PII S0921452607007053; Makov, G., Payne, M.C., (1995) Phys. Rev. B, 51, p. 4014. , 10.1103/PhysRevB.51.4014; Schultz, P.A., Lilienfeld, O.A.V., (2009) Modell. Simul. Mater. Sci. Eng., 17, p. 084007. , 10.1088/0965-0393/17/8/084007; Kretzer, U., (2007) Punktdefekte und Elektische Kompensation in Galliumarsenid-Einkristallen, , Ph.D. dissertation (Chemnitz University of Technology); Car, R., Parrinello, M., (1985) Phys. Rev. Lett., 55, p. 2471. , 10.1103/PhysRevLett.55.2471; (1997) CPMD Code, , copyright IBM Cor1990-2004, copyright MPI fr Festkrperforschung Stuttgart; Hohenberg, P., Kohn, W., (1964) Phys. 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B, 13, p. 5188. , 10.1103/PhysRevB.13.5188; Castleton, C.W.M., Hoglund, A., Mirbt, S., Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant (2006) Physical Review B - Condensed Matter and Materials Physics, 73 (3), pp. 1-11. , http://oai.aps.org/oai?verb=GetRecord&Identifier=oai:aps.org: PhysRevB.73.035215&metadataPrefix=oai_apsmeta_2, DOI 10.1103/PhysRevB.73.035215, 035215; Shim, J., Lee, E.-K., Lee, Y.J., Nieminen, R.M., Density-functional calculations of defect formation energies using supercell methods: Defects in diamond (2005) Physical Review B - Condensed Matter and Materials Physics, 71 (3), pp. 1-12. , DOI 10.1103/PhysRevB.71.035206, 035206; Gerstmann, U., Dek, P., Rurali, R., Aradi, B., Frauenheim, T., Overhof, H., (2003) Physica B, 340, p. 190. , 10.1016/j.physb.2003.09.111; Freysoldt, C., Neugebauer, J., (2009) Phys. Rev. Lett., 102, p. 016402. , 10.1103/PhysRevLett.102.016402; Wright, A.F., Modine, N.A., Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects (2006) Physical Review B - Condensed Matter and Materials Physics, 74 (23), p. 235209. , http://oai.aps.org/oai?verb=GetRecord&Identifier=oai:aps.org: PhysRevB.74.235209&metadataPrefix=oai_apsmeta_2, DOI 10.1103/PhysRevB.74.235209; Murnaghan, F., (1944) Proc. Natl. Acad. Sci. U.S.A., 30, p. 244. , 10.1073/pnas.30.9.244; Levinshtein, M., Rumyantsev, S., Shur, M., (1996) Handbook Series on Semiconductor Parameters, , (World Scientific, London); Zollo, G., Tarus, J., Nieminen, R.M., (2004) J. Phys.: Condens. Matter, 16, p. 3923. , 10.1088/0953-8984/16/23/012; Pykk, S., Puska, M.J., Nieminen, R.M., (1996) Phys. Rev. B, 53, p. 3813. , 10.1103/PhysRevB.53.3813; Schick, J.T., Morgan, C.G., Papoulias, P., (2002) Phys. Rev. B, 66, p. 195302. , 10.1103/PhysRevB.66.195302; Leitsmann, R., Kwen, F., Rdl, C., Panse, C., Bechstedt, F., (2010) J. Chem. Theory Comput., 6, p. 353. , 10.1021/ct9003993; Rinke, P., Janotti, A., Scheffler, M., Walle, C.G.V.D., (2009) Phys. Rev. Lett., 102, p. 026402. , 10.1103/PhysRevLett.102.026402},
correspondence_address1={Leitsmann, R.; GWT-TUD GmbH, Annabergerstr. 240, 09125 Chemnitz, Germany; email: leitsmann@matcalc.de},
issn={00218979},
coden={JAPIA},
language={English},
abbrev_source_title={J Appl Phys},
document_type={Article},
source={Scopus},
}

@ARTICLE{Nadimi2010881,
author={Nadimi, E. and Plänitz, P. and Öttking, R. and Schreiber, M. and Radehaus, C.},
title={Single and multiple oxygen vacancies in ultrathin SiO2 gate dielectric and their influence on the leakage current: An ab initio investigation},
journal={IEEE Electron Device Letters},
year={2010},
volume={31},
number={8},
pages={881-883},
doi={10.1109/LED.2010.2051013},
art_number={5491058},
note={cited By 22},
affiliation={Institute of Physics, Chemnitz University of Technology, 09107 Chemnitz, Germany; Gesellschaft für Wissen-und Technologietransfer der Technischen Universtät Dresden, GmbH, 09125 Chemnitz, Germany; Faculty of Electrical Engineering, Chemnitz University of Technology, 09107 Chemnitz, Germany},
abstract={A first-principles method has been applied to the investigation of oxygen vacancies in ultrathin SiO2 gate dielectric and their influence on the gate leakage current. From the energy point of view, the most favorable site for a single vacancy has been determined to be at the Si/SiO2 interface. The formation energies of two neutral vacancies show, in general, an attractive interaction between two defects. Our results also indicate a correlation between the leakage current and the position of vacancies. As the number of vacancies increases in the oxide layer, the leakage current rises almost exponentially. A chain of five vacancies results in an increase of the leakage current by more than three orders of magnitude, which could be considered as gate-dielectric breakdown. © 2010 IEEE.},
author_keywords={Density functional theory (DFT);  dielectric breakdown;  leakage current;  MOSFET;  nonequilibrium Green's function (NEGF);  oxygen vacancy;  reliability},
keywords={dielectric breakdown;  Dielectric breakdowns;  MOS-FET;  Non-equilibrium Green's function;  nonequilibrium Green's function (NEGF), Density functional theory;  Electric breakdown;  Gate dielectrics;  Gates (transistor);  Green's function;  Leakage currents;  MOSFET devices;  Oxygen;  Reliability theory;  Silicon compounds;  Vacancies, Oxygen vacancies},
references={The International Technology Roadmap for Semiconductors, , http:/public.itrs.net, [Online]; Kuo, C.L., Hwang, G.S., Structure and interconversion of oxygen-vacancy-related defects on amorphous silica (2006) Phys. Rev. Lett., 97 (6), pp. 0661011-0661014. , Aug; Blöchl, P.E., First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen (2000) Phys. Rev. B, Condens. Matter, 62 (10), pp. 6158-6179. , Sep; Kang, J., Kim, Y.-H., Bang, J., Chang, K.J., Direct and defect-assisted electron tunneling through ultrathin SiO 2 layers from first principles (2008) Phys. Rev. B, Condens. Matter, 77 (19), pp. 1953211-1953215. , May; Zhang, G., Li, X., Tung, X.-H., Pey, K.-L., Lo, G.-Q., A nanoscale analysis of the leakage current in SiO2 breakdown (2008) Appl. Phys. Lett., 93 (2), pp. 0229011-0229013. , Jul; Ono, T., First-principle study of leakage current through a Si/SiO2 interface (2009) Phys. Rev. B, Condens. Matter, 79 (19), pp. 1953261-1953265. , May; Städele, M., Tuttle, B.R., Hess, K., Tunneling through ultrathin SiO2 gate oxides from microscopic models (2001) J. Appl. Phys., 89 (1), pp. 348-363. , Jan; Demkov, A.A., Zhang, X., Drabold, D.A., Toward a first-principle simulation and current-voltage characteristic of atomistic metal-oxide-semiconductor structure (2001) Phys. Rev. B, Condens. Matter, 64 (12), pp. 1253061-1253064. , Sep; Brandbyge, M., Mozos, J.-L., Ordejon, P., Taylor, J., Stokbro, K., Density-functional method for nonequilibrium electron transport (2002) Phys. Rev. B, Condens. Matter, 65 (16), pp. 1654011-16540117. , Apr; Nadimi, E., Plänitz, P., Öttking, R., Wieczorek, K., Radehaus, C., First principle calculation of the leakage current through SiO 2 and SiOxNy gate dielectrics in MOSFETs (2010) IEEE Trans. Electron Devices, 57 (3), pp. 690-695. , Mar; Nadimi, E., Janisch, R., Radehaus, C., Ab initio calculation of tunneling current through ultra-thin SiO 2 gate dielectric of MOS structure, including the influence of oxygen vacancies on the tunneling current (2007) Tech. Proc. NSTI Nanotechnol. Conf. Trade Show, 1, pp. 222-225; Richard, N., Martin-Samos, L., Roma, G., Limoge, Y., Corocombette, J.-P., First principle study of neutral and charged self-defects in amorphous SiO2 (2005) J. Non-Cryst. Solids, 351 (21-23), pp. 1825-1829. , Jul; Awaji, N., Ohkubo, S., Nakanishi, T., Sugita, Y., Takasaki, K., Komia, S., High-density layer at the SiO2/Si interface observed by difference X-Ray reflectivity (1996) Jpn. J. Appl. Phys., 35 (PART 2), pp. L67-L70. , no. 1B Jan; Bongiorno, A., Pasquarello, A., Atomistic structure of the Si(100)-SiO2 interface: A synthesis of experimental data (2003) Appl. Phys. Lett., 83 (7), pp. 1417-1419. , Aug; Sulimov, V., Casassa, S., Pisani, C., Garapon, J., Poumellec, B., Embedded cluster ab initio study of the neutral oxygen vacancy in quartz and cristobalite (2000) Model. Simul. Mater. Sci. Eng., 8 (5), pp. 763-773. , Sep; Tamura, T., Lu, G.-H., Yamamoto, R., Kohyama, M., First-principles study of neutral oxygen vacancies in amorphous silica and germania (2004) Phys. Rev. B, Condens. Matter, 69 (19), pp. 1952041-19520410. , May},
correspondence_address1={Nadimi, E.; Institute of Physics, , 09107 Chemnitz, Germany; email: ebn@hrz.tu-chemnitz.de},
issn={07413106},
coden={EDLED},
language={English},
abbrev_source_title={IEEE Electron Device Lett},
document_type={Article},
source={Scopus},
}

@ARTICLE{Nadimi2010690,
author={Nadimi, E. and Planitz, P. and Ottking, R. and Wieczorek, K. and Radehaus, C.},
title={First principle calculation of the leakage current through SiO2 and SiOxNy gate dielectrics in MOSFETs},
journal={IEEE Transactions on Electron Devices},
year={2010},
volume={57},
number={3},
pages={690-695},
doi={10.1109/TED.2009.2038646},
art_number={5404425},
note={cited By 20},
affiliation={Institute of Physics, Technical University of Chemnitz, 09107 Chemnitz, Germany; Gesellschaft fur Wissens- und Technologietransfer der Technische Universitat Dresden, GmbHGeschäftsstelle Chemnitz, 09125 Chemnitz, Germany; FAB1, Global Foundries, 01109 Dresden, Germany; Faculty of Electrical Engineering, Technical University Chemnitz, 09107 Chemnitz, Germany},
abstract={A combination of density functional theory and nonequilibrium Green's function formalism has been applied to the atomic scale calculation of the leakage current through SiO2 and SiOxNy dielectrics of MOSFETs. Samples with different dielectric thicknesses and nitrogen concentrations have been taken into account in order to study the dependence of the leakage current on these two parameters. It has been shown that the incorporation of nitrogen atoms into SiO2 increases the density of gap states, which leads to barrier lowering for both electrons and holes. The calculated leakage currents through different SiO2 polymorphs (e.g., β-cristobalite, α -quartz, and β-quartz) show thickness dependences, which are in very good agreement with measured values for amorphous SiO2. The dependence of the leakage current on the concentration of nitrogen atom in oxynitride gate dielectrics has also been calculated and shown to be in good agreement with the values extracted from measured data. © 2006 IEEE.},
author_keywords={Density functional theory (DFT);  Leakage current;  MOSFETs;  Nonequilibrium Green's function (NEGF);  Oxynitride},
keywords={Atomic-scale calculation;  Barrier lowering;  Concentration of;  Cristobalites;  Density functional theory (DFT);  Electrons and holes;  First principle calculations;  Gap state;  Measured data;  MOSFETs;  Nitrogen atom;  Nitrogen concentrations;  Non-equilibrium Green's function;  Non-equilibrium Green's function formalism;  Oxynitride gate dielectric;  Oxynitrides;  Thickness dependence;  Two parameter, Atoms;  Density functional theory;  Dielectric materials;  Gate dielectrics;  Gates (transistor);  Green's function;  MOSFET devices;  Nitrides;  Nitrogen;  Oxide minerals;  Probability density function;  Quartz;  Silicate minerals;  Silicon compounds, Leakage currents},
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Wieczorek, Calculation of the direct tunneling current in a metal-oxide-semiconductor structure with one-side open boundary, J. Appl. Phys., 99, no. 10, pp. 104 501-1-104 501-7, May 2006; Nadimi, E., Golz, C., Trentzsch, M., Herrmann, L., Wieczorek, K., Radehaus, C., Tunneling effective mass of electrons in lightly N-doped SiOxNy gate insulators (2008) IEEE Trans. Electron Devices, 55 (9), pp. 2462-2468. , Sep; Khairurrijal, Mizubayashi, W., Miyazaka, S., Hirose, M., Analytical model of direct tunnel current through ultrathin gate oxides (2000) J. Appl. Phys, 87 (6), pp. 3000-3005. , Mar; Städele, M., Fischer, B., Tuttle, B.R., Hess, K., Influence of defects on elastic gate tunneling currents through ultrathin SiO2 gate oxide: Predictions from microscopic models (2000) Superlattices Microstruct, 28 (5-6), pp. 517-524. , Nov; Sacconi, F., Di Carlo, A., Lugli, P., Städele, M., Jancu, J.-M., Full band approach to tunneling in MOS structures (2004) IEEE Trans. Electron Devices, 51 (5), pp. 741-748. , May; A. A. Demkov, X. Zhang, and D. A. Drabold, Toward a first-principle simulation and current-voltage characteristic of atomistic metal-oxide- semiconductor structures, Phys. Rev. B, Condens. Matter, 64, no. 12, pp. 125 306-1-125 306-4, Sep. 2001; Nakagawa, D., Kutsuki, K., Ono, T., Hirose, K., First-principle study of leakage current through SiO2 films (2006) Phys. B, 376-377, pp. 389-391. , Apr; Liu, L., Waldron, D., Timochevski, V., Guo, H., Atomistic modeling of direct tunneling in metal-oxide-semiconductor nanostructures (2006) Proc. ICSICT, pp. 1415-1418; J. Kang, Y.-H. Kim, J. Bang, and K. J. Chang, Direct and defect-assisted electron tunneling through SiO2 layers from first principles, Phys. Rev. B, Condens. Matter, 77, no. 19, pp. 195 321-1-195 321-5, May 2008; Fonseca, L.R.C., Demkov, A.A., Knizhnik, A., Difficulties of the microscopic theory of leakage current through ultra-thin oxide barriers: Point defects (2003) Phys. Stat. Sol. (B), 239 (1), pp. 48-58. , Sep; Mao, L.F., Wang, Z.O., First-principles simulations of the leakage current in metal-oxide-semiconductor structures caused by oxygen vaccines in HfO2 high-K gate dielectric (2008) Phys. Stat. Sol. (A), 205 (1), pp. 199-203; M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Density-functional method for nonequilibrium electron transport, Phys. Rev. B, Condens. Matter, 65, no. 16, pp. 165 401-1-165 401-17, Mar. 2002; Troullier, N., Martins, J.L., Efficient pseudopotentials for plane-wave calculations (1991) Phys. Rev. B, Condens. Matter, 43 (3), pp. 1993-2006. , Jan; Datta, S., (1995) Electronic Transport in Mesoscopic Systems, , Cambridge, U.K, Cambridge Univ. Press; B. R. Tuttle, Theoretical investigation of the valence-band offset between Si(100) and SiO2, Phys. Rev. B, Condens. Matter, 70, no. 12, pp. 125 322-1-125 322-10, Sep. 2004; Van de Walle, C.G., Band lineups and deformation potentials in the model-solid theory (1989) Phys. Rev. B, Condens. Matter, 39 (3), pp. 1871-1883. , Jan; Van de Walle, C.G., Martin, R.M., Theoretical study of band offset at semiconductor interfaces (1987) Phys. Rev. B, Condens. Matter, 35 (15), pp. 8154-8165. , May; B. R. Tuttle, Ab initio valence band offset between Si(100) and SiO2 from microscopic models, Phys. Rev. B, Condens. Matter, 67, no. 15, pp. 155 324-1-155 324-10, Apr. 2003; F. Giustino, A. Bongiorno, and A. Pasquarello, Atomistic model of the Si(100)-SiO2 interface: Structural, electronic and dielectric properties, J. Phys., Condens. Matter, 17, no. 21, pp. S2 065-S2 074, May 2005; P. Darancet, A. Ferretti, D. Mayou, and V. Olevano, Ab initio GW electron-electron interaction effects in quantum transport, Phys. Rev. B, Condens. Matter, 75, no. 7, pp. 075 102-1-075 102-4, Feb. 2007; Green, M.L., Gusev, E.P., Degraeve, R., Garfunkel, E.L., Ultrathin (< 4 nm) SiO2 and Si-O-N gate dielectric layers for silicon microelectronics: Understanding the processing, structure, and physical and electrical limits (2001) J. Appl. Phys, 90 (5), pp. 2057-2121. , Sep; Guo, X., Ma, T.P., Tunneling leakage current in oxynitride: Dependence on oxygen/nitrogen content (1998) IEEE Electron Devices Lett, 19 (6), pp. 207-209. , Jun; Kraus, P.A., Ahmed, K.A., Olsen, S., Nouri, F., Model to predict gate tunneling current of plasma oxynitrides (2005) IEEE Trans. Electron Devices, 52 (6), pp. 1141-1147. , Jun},
correspondence_address1={Nadimi, E.; Institute of Physics, , 09107 Chemnitz, Germany; email: ebn@hrz.tu-chemnitz.de},
issn={00189383},
coden={IETDA},
language={English},
abbrev_source_title={IEEE Trans. Electron Devices},
document_type={Article},
source={Scopus},
}

@ARTICLE{Leitsmann20101808,
author={Leitsmann, R. and Böhm, O. and Plänitz, Ph. and Radehaus, C. and Schaller, M. and Schreiber, M.},
title={Adsorption mechanisms of fluorocarbon polymers at ultra low-k surfaces},
journal={Surface Science},
year={2010},
volume={604},
number={19-20},
pages={1808-1812},
doi={10.1016/j.susc.2010.07.011},
note={cited By 10},
affiliation={GWT-TUD GmbH, Material Calculation, Annabergerstr. 240, 09125 Chemnitz, Germany; Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz, Germany; Globalfoundries Dresden Module Two Gmbh and Co. KG, Germany},
abstract={We report ab initio investigations for the adsorption mechanisms of fluorocarbon polymers at ultra low-k (ULK) surfaces. As prototypical example we study a C2F4-molecule adsorbed at a passivated SiO 2:CH3(001) surface. The calculated adsorption energies between 1.37 and 1.95 eV imply a chemisorption bonding mechanism. The detailed analysis of all investigated structures provides a simple rule to make a rough estimate of the stability of adsorbed fluorocarbon polymers. In addition, an adsorption pathway is proposed and used to suggest a possible adsorption mechanism, triggered by an electron transfer between the ULK surface and the C2F4 molecule. © 2010 Elsevier B.V. All rights reserved.},
author_keywords={Ab initio;  Adsorption;  CF polymer;  ULK},
keywords={Adsorption;  Fluorine containing polymers;  Molecules, Ab initio;  Ab initio investigation;  Adsorption energies;  Adsorption mechanism;  Bonding mechanism;  CF-polymer;  Electron transfer;  Fluorocarbon polymers, Polymers},
references={Singer, P., Pursuing the perfect low-k dielectric (1998) Semicond. Int., 21, p. 90; Maex, K., Baklanov, M.R., Shamiryan, D., Iacopi, F., Brongersma, S.H., Yanovitskaya, Z.S., Low dielectric constant materials for microelectronics (2003) Appl. Phys. Rev., 93, p. 8793; Lee, W.W., Ho, P., Low-dielectric-constant materials for ULSI interlayer-dielectric applications (1997) MRS Bull., 10, p. 19; Miyoshi, H., Theoretical analysis of elastic modulus and dielectric constant for low-k two-dimensional periodic porous silica films (2004) J. Appl. Phys., 43, p. 498; Gates, S.M., Neumayer, D.A., Sherwood, M.H., Grill, A., Wang, X., Sankarapandian, M., Preparation and structure of porous dielectrics by plasma enhanced chemical vapor deposition (2007) J. Appl. Phys., 101, p. 094103; Chapelon, L.L., Arnal, V., Broekaart, M., Gosset, L.G., Vitiello, J., Torres, J., Characterization and integration of a CVD porous SiOCH (k<2.5) with enhanced mechanical properties for 65 nm CMOS interconnects and below (2004) Microelectron. Eng., 76, p. 1; Kwak, S., Jeong, K., Rhee, S., Nanocomposite low-k SiCOH films by direct PECVD using vinyltrimethylsilane (2004) J. Electrochem. Soc., 151, pp. F11; Smirnov, V.V., Stengach, A.V., Gaynullin, K.G., Pavlovskya, V.A., Raufb, S., Ventzek, P.L.G., A molecular dynamics model for the interaction of energetic ions with SiOCH low-dielectric (2007) J. App. Phys., 101, p. 053307; Lee, S., Woo, J., Jung, D., Yang, J., Boo, J., Kim, H., Chae, H., Effect of etching on dielectric constant and surface composition of SiOCH low-k films in inductively coupled fluorocarbon plasmas (2009) Thin Solid Films, 517, p. 3942; Kokkoris, G., Goodyear, A., Cooke, M., Gogolides, E., A global model for C4F8 plasma coupling gas phase and wall surface reaction kinetics (2008) J. Phys. D, 41, p. 195211; Furuya, K., Nakanishi, R., Okumura, H., Makoto, M., Harata, A., Influence of substrate type on surface structure of polymeric perfluorocarbon in the initial stage of deposition in Ar/C-C4F 8 plasmas (2008) Thin Solid Films, 516, p. 6028; Tatsumi, T., Matsui, M., Okigawa, M., Sekine, M., Control of surface reactions in highperformance SiO2 etching (2000) J. Vac. Sci. Technol. B, 18, p. 1897; Matsui, M., Uchida, F., Kojima, M., Tokunaga, T., Yano, F., Hasegawa, M., Analysis of SiO2-to-Si3N4 selectivity in reactive ion etching using additional O2 gas (2002) J. Vac. Sci. Technol. A, 20, p. 117; Abbasi, A., Nadimi, E., Plänitz, P., Radehaus, C., Density functional study of the adsorption of aspirin on the hydroxylated (0 0 1) α-quartz surface (2009) Surf. Sci., 603, p. 2502; Ortmann, F., Schmidt, W.G., Bechstedt, F., Attracted by long-range electron correlation:adenine on graphite (2005) Phys. Rev. Lett., 95, p. 186101; Preuss, M., Schmidt, W.G., Bechstedt, F., Coulombic amino group-metal bonding: Adsorption of adenine on Cu(110) (2005) Phys. Rev. Lett., 94, p. 236102; Barela, M., Anderson, H., Oehrlein, G., Role of C2F4 CF2 and ions in C 4F8/Ar plasma discharges under active oxide etch conditions in an inductively coupled GEC cell reactor (2005) J. Vac. Sci. Technol. A, 23, p. 408; Stoffels, W.W., Stoffels, E., Tachibana, K., Polymerization of fluorocarbons in reactive ion etching plasmas (1998) J. Vac. Sci. Technol. A, 16, p. 87; Lippert, G., Hutter, J., Parrinello, M., The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations (1999) Theor. Chem. Acc., 103, p. 124; Vandevondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., Hutter, J., QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach (2005) Comput. Phys. Commun., 167, p. 103. , http://cp2k.berlios.de; Perdew, J., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple (1996) Phys. Rev. Lett., 77, p. 3865; Goedecker, S., Treter, M., Hutter, J., Separable dual-space Gaussian pseudopotentials (1996) Phys. Rev. B, 54, p. 1703; Vandevondele, J., Hutter, J., Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases (2007) J. Chem. Phys., 127, p. 114105; Bechstedt, F., (2003) Principles of Surface Science, , Springer, Berlin; Goumans, T., Wander, A., Brown, W., Catlow, C., Structure and stability of the (001) α-quartz surface (2007) Phys. Chem. Chem. Phys., 9, p. 2146; Lendvay, G., Mayer, I., Some difficulties in computing BSSE-corrected potential surfaces of chemical reactions (1998) Chem. Phys. Lett., 297, p. 365; Sheehan, W.F., Schomaker, V., The Si-C bond distance in Si(CH3)4 (1952) J. Amer. Chem. Soc., 74, p. 3956; King, R.A., Pettigrew, N.D., Schaefer, H.F., The electron affinities of the perfluorocarbons C2F n n=1-6 (1997) J. Chem. Phys., 107, p. 8536; Karle, I.L., Karle, J., Internal motion and molecular structure studies by electron diffraction: Structure of CH2CF2 and CF2CF2 (1950) J. Chem. Phys., 18, p. 963; Grimme, S., Semiempirical GGA-type density functional constructed with a longrange dispersion correction (2006) J. Comput. Chem., 27, p. 1787; Henkelman, G., Uberuaga, B., Jonsson, H., A climbing image nudged elastic band method for finding saddle points and minimum energy paths (2000) J. Chem. Phys., 113, p. 9901; Henkelman, G., Jonsson, H., Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points (2000) J. Chem. Phys, 113, p. 9978; Sheppard, D., Terrell, R., Henkelman, G., Optimization methods for finding minimum energy paths (2008) J. Chem. Phys., 128, p. 134106},
correspondence_address1={Leitsmann, R.; GWT-TUD GmbH, Annabergerstr. 240, 09125 Chemnitz, Germany; email: leitsmann@matcalc.de},
publisher={Elsevier B.V.},
issn={00396028},
coden={SUSCA},
language={English},
abbrev_source_title={Surf Sci},
document_type={Article},
source={Scopus},
}

@ARTICLE{Abbasi20092502,
author={Abbasi, A. and Nadimi, E. and Plänitz, P. and Radehaus, C.},
title={Density functional study of the adsorption of aspirin on the hydroxylated (0 0 1) α-quartz surface},
journal={Surface Science},
year={2009},
volume={603},
number={16},
pages={2502-2506},
doi={10.1016/j.susc.2009.06.004},
note={cited By 30},
affiliation={Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz, Germany; GWT-TUD GmbH, Geschaftsstelle Chemnitz, Annaberger Str. 240, 09125 Chemnitz, Germany; Fakultät für Elektrotechnik und Inofrmationstechnik, Technische Universität Chemnitz, D-09107 Chemnitz, Germany},
abstract={In this study the adsorption geometry of aspirin molecule on a hydroxylated (0 0 1) α-quartz surface has been investigated using DFT calculations. The optimized adsorption geometry indicates that both, adsorbed molecule and substrate are strongly deformed. Strong hydrogen bonding between aspirin and surface hydroxyls, leads to the breaking of the original hydroxyl-hydroxyl hydrogen bonds (Hydrogenbridges) on the surface. In this case new hydrogen bonds on the hydroxylated (0 0 1) α-quartz surface appear which significantly differ from those at the clean surface. The 1.11 eV adsorption energy reveals that the interaction of aspirin with α-quartz is an exothermic chemical interaction. © 2009 Elsevier B.V. All rights reserved.},
author_keywords={(0 0 1) α-quartz surface;  Aspirin;  Chemisorption;  Density functional calculations;  Drug stability},
keywords={Adsorbed molecules;  Adsorption energies;  Adsorption geometries;  Aspirin;  Chemical interactions;  Clean surfaces;  Density functional calculations;  Density-functional study;  DFT calculation;  Drug stability;  Hydrogen bondings;  Quartz surfaces;  Surface hydroxyl, Adsorption;  Binding sites;  Chemisorption;  Density functional theory;  Hydrogen;  Hydroxylation;  Oxide minerals;  Quartz;  Sulfur compounds, Hydrogen bonds},
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correspondence_address1={Abbasi, A.; Institut für Physik, , D-09107 Chemnitz, Germany; email: afshin.abbasi@physik.tu-chemnitz.de},
issn={00396028},
coden={SUSCA},
language={English},
abbrev_source_title={Surf Sci},
document_type={Article},
source={Scopus},
}

@ARTICLE{Martinez-Limia2006,
author={Martinez-Limia, A. and Plänitz, P. and Radehaus, C.},
title={Ab initio structural and electronic properties of dangling-bond-free SiOx Ny},
journal={Physical Review B - Condensed Matter and Materials Physics},
year={2006},
volume={73},
number={16},
doi={10.1103/PhysRevB.73.165213},
art_number={165213},
note={cited By 5},
affiliation={Institute for Electrical and Information Engineering, TU Chemnitz, 09112 Chemnitz, Germany},
abstract={Using ab initio density-functional theory we investigate the influence of electrically inactive nitrogen defects in a silica matrix on the geometry and electronic structure of the material. The generation of these defects is discussed. Structure, total energy, and density of electronic states are reported for low concentrations. We find that for the studied concentrations the short range structure of the oxide is preserved while in the long range the material becomes increasingly amorphous with growing nitrogen content. The effect on the stabilization of oxygen defects and on oxygen diffusion is discussed. Reduction of the SiO2 band gap and other changes in the density of states with increasing nitrogen concentration are observed and correlated with experimental data. © 2006 The American Physical Society.},
references={Houssa, M., (2004) High-k Gate Dielectrics, , Institute of Physics Publishing, London; Jeong, S., Oshiyama, A., (2001) Phys. Rev. Lett., 86, p. 3574. , PRLTAO 0031-9007 10.1103/PhysRevLett.86.3574; Muraoka, N.Y.K., Kurihara, K., Satake, H., (2003) J. Appl. Phys., 94, p. 2038. , JAPIAU 0021-8979 10.1063/1.1588354; Scopel, W.L., Dasilva, A.J.R., Orellana, W., Prado, R.J., Fantini, M.C.A., Fazzio, A., Pereyra, I., (2003) Phys. Rev. B, 68, p. 155332. , PRBMDO 0163-1829 10.1103/PhysRevB.68.155332; Lee, E.-C., Chang, K.J., (2002) Phys. Rev. B, 66, p. 233205. , PRBMDO 0163-1829 10.1103/PhysRevB.66.233205; Lee, E.-C., Chang, K.J., (2003) Physica B, 340-342, p. 974. , PHYBE3 0921-4526; Xu, Y.N., Ching, W.Y., (1991) Phys. Rev. B, 44, p. 11048. , PRBMDO 0163-1829 10.1103/PhysRevB.44.11048; Sarnthein, J., Pasquarello, A., Car, R., (1995) Phys. Rev. Lett., 74, p. 4682. , PRLTAO 0031-9007 10.1103/PhysRevLett.74.4682; Sarnthein, J., Pasquarello, A., Car, R., (1995) Phys. Rev. B, 52, p. 12690. , PRBMDO 0163-1829 10.1103/PhysRevB.52.12690; Th. Demuth, J.H., Jeanvoine, Y., Angyan, J., (1999) J. Phys.: Condens. Matter, 11, p. 3833. , JCOMEL 0953-8984 10.1088/0953-8984/11/19/306; Xu, Y.N., Ching, W.Y., (1995) Phys. Rev. B, 51, p. 17379. , PRBMDO 0163-1829 10.1103/PhysRevB.51.17379; Liu, A.Y., Cohen, M.L., (1990) Phys. Rev. B, 41, p. 10727. , PRBMDO 0163-1829 10.1103/PhysRevB.41.10272; Fischer, D., Curioni, A., Billeter, S., Andreoni, W., (2004) Phys. Rev. Lett., 92, p. 236405. , PRLTAO 0031-9007 10.1103/PhysRevLett.92.236405; Troullier, N., Martins, J.L., (1991) Phys. Rev. B, 43, p. 1993. , PRBMDO 0163-1829 10.1103/PhysRevB.43.1993; URL:http://www.abinit.org, The ABINIT code is a common project of the Universite Catholique de Louvain, Corning Incorporated, and other contributors; (1997), CPMD code, copyright IBM Corp. 1990-2004, copyright MPI für Festkörperforschung Stuttgart; Wyckoff, R.W.G., (1964) Crystal Structures, , Interscience Publishers, New York; Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignaese, G.-M., Sindic, L., Jollet, F., (2002) Comput. Mater. Sci., 25, p. 478. , CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7; Gonze, X., (1996) Phys. Rev. B, 54, p. 4383. , PRBMDO 0163-1829 10.1103/PhysRevB.54.4383; Payne, M., Teter, M., Allan, D., Arias, D., Joannopoulos, J., (1992) Rev. Mod. Phys., 64, p. 1045. , RMPHAT 0034-6861 10.1103/RevModPhys.64.1045; Brosset, C., Idrestedt, I., (1964) Nature (London), 201, p. 1211. , NATUAS 0028-0836; Cartz, L., Jorgensen, J.D., (1981) J. Appl. Phys., 52, p. 236. , JAPIAU 0021-8979 10.1063/1.328484; Monkhorst, H.J., Pack, J.D., (1976) Phys. Rev. B, 13, p. 5188. , PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188; Gusev, E.P., Lu, H.-C., Green, M.L., (1999) IBM J. Res. Dev., 43, p. 265. , IBMJAE 0018-8646; Del Prado, A., San Andres, E., Martil, I., Gonzalez-Diaz, G., Bravo, D., Lopez, F.J., Fernandez, M., Martinez, F.L., (2003) J. Appl. Phys., 94, p. 1019. , JAPIAU 0021-8979; Mott, N.F., (1967) Adv. Phys., 16, p. 49. , ADPHAH 0001-8732 10.1080/00018736700101265; Orellana, W., Da Silva, A.J.R., Fazzio, A., (2001) Phys. Rev. Lett., 87, p. 155901. , PRLTAO 0031-9007 10.1103/PhysRevLett.87.155901; Bongiorno, A., Pasquarello, A., (2002) Phys. Rev. Lett., 88, p. 125901. , PRLTAO 0031-9007 10.1103/PhysRevLett.88.125901; Bongiorno, A., Pasquarello, A., (2004) Phys. Rev. B, 70, p. 195312. , PRBMDO 0163-1829 10.1103/PhysRevB.70.1953121; Toyoda, K.O.S., Okabayashi, J., Kumigashira, H., Oshima, M., Ono, K., Nima, M., Usuda, K., Hirashita, N., (2003) Appl. Phys. Lett., 83, p. 5449. , APPLAB 0003-6951 10.1063/1.1633977; Stephenson, T., Binkowski, N.J., (1976) J. Non-Cryst. Solids, 22, p. 399. , JNCSBJ 0022-3093 10.1016/0022-3093(76)90069-7; Ance, C., De Chelle, F., Ferraton, J.P., Leveque, G., (1992) Appl. Phys. Lett., 60, p. 1399. , APPLAB 0003-6951 10.1063/1.107303; Gritsenko, V.A., Dikovskaja, N.D., Magilnikoo, K.P., (1978) Thin Solid Films, 51, p. 353. , THSFAP 0040-6090 10.1016/0040-6090(78)90299-7; Stathis, J.H., (2002) IBM J. Res. Dev., 46, p. 265. , IBMJAE 0018-8646},
correspondence_address1={Martinez-Limia, A.; Institute for Electrical and Information Engineering, , 09112 Chemnitz, Germany},
issn={10980121},
coden={PRBMD},
language={English},
abbrev_source_title={Phys. Rev. B Condens. Matter Mater. Phys.},
document_type={Article},
source={Scopus},
}