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Distorted silicon hydrides— a comparative study with various density functionals
Author(s) -
Krüger Thomas,
Sax Alexander F.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(20010130)22:2<151::aid-jcc2>3.0.co;2-v
Subject(s) - silicon , spin density , embedding , amorphous silicon , statistical physics , density functional theory , computational chemistry , materials science , physics , condensed matter physics , chemistry , computer science , crystalline silicon , optoelectronics , artificial intelligence
We aim at an understanding of the so far unknown nature of the localized reaction centers in amorphous, hydrogenated silicon (a‐Si:H), which are responsible for the Staebler–Wronski effect. For this reason we have examined the suitability of various density functionals to supply reliable information on strained and defective silicon hydrides up to Si 16 H 37 . Five combinations of exchange and correlation functionals have been tested that represent the three possible ways to improve the local spin density approximation. In cases where high‐end quantum‐chemical methods can be employed, most results obtained by the density functionals are in at least satisfactory agreement with the reference values. The description of larger systems is reasonable. From this we conclude that the use of density functionals in embedding procedures to describe very large silicon frameworks is promising. © 2000 John Wiley & Sons, Inc. J Comput Chem 22: 151–161, 2001