Atomistic models of hydrogenated amorphous silicon nitride from first principles
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چکیده
منابع مشابه
Atomistic models of hydrogenated amorphous silicon nitride from first principles
We present a theoretical study of hydrogenated amorphous silicon nitride a-SiNx :H , with equal concentrations of Si and N atoms x=1 , for two considerably different densities 2.0 and 3.0 g /cm3 . Densities and hydrogen concentration were chosen according to experimental data. Using first-principles molecular-dynamics within density-functional theory the models were generated by cooling from th...
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K. Jarolimek,1,2 R. A. de Groot,2 G. A. de Wijs,2 and M. Zeman1 1DIMES, Delft University of Technology, Feldmannweg 17, 2600 GB Delft, The Netherlands 2Electronic Structure of Materials, Institute for Molecules and Materials, Faculty of Science, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands Received 23 May 2008; revised manuscript received 9 February 2009; p...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2010
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.82.205201