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Atomic topology and radial distribution functions of a-SiNx alloys: ab initio simulations

✍ Scribed by Fernando Alvarez; Ariel A. Valladares

Book ID: 104166257
Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 454 KB
Volume: 127
Category: Article
ISSN: 0038-1098
DOI: 10.1016/s0038-1098(03)00483-6

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✦ Synopsis

Random structures of amorphous silicon -nitrogen alloys, a-SiN x ; are obtained for several values of x from 0 to the nearly stoichiometric composition of x ¼ 1:29; using a new ab initio thermal procedure based on a Harris-functional code and periodically continued cells with 64 atoms. Partial radial features are reported with no experimental counterparts for comparison, whereas the total radial distribution functions agree very well with the few existing experiments. Our average coordination numbers also agree very well with experiment. These results, being predictive, may stimulate further experimental and theoretical studies.

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