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Titolo:
Distorted silicon hydrides - A comparative study with various density functionals
Autore:
Kruger, T; Sax, AF;
Indirizzi:
Graz Univ, Inst Chem, A-8010 Graz, Austria Graz Univ Graz Austria A-8010Graz Univ, Inst Chem, A-8010 Graz, Austria
Titolo Testata:
JOURNAL OF COMPUTATIONAL CHEMISTRY
fascicolo: 2, volume: 22, anno: 2001,
pagine: 151 - 161
SICI:
0192-8651(20010130)22:2<151:DSH-AC>2.0.ZU;2-S
Fonte:
ISI
Lingua:
ENG
Soggetto:
HYDROGENATED AMORPHOUS-SILICON; A-SI-H; CORRELATED MOLECULAR CALCULATIONS; INDUCED METASTABLE DEFECTS; GAUSSIAN-BASIS SETS; X-RAY-SCATTERING; DANGLING BONDS; CORRELATION-ENERGY; DEVICE-QUALITY; ELECTRON-GAS;
Keywords:
a-Si : H; Staebler-Wronski effect; silicon hydrides; density functionals;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
68
Recensione:
Indirizzi per estratti:
Indirizzo: Kruger, T Graz Univ, Inst Chem, Strassoldogasse 10, A-8010 Graz, Austria Graz Univ Strassoldogasse 10 Graz Austria A-8010 Graz, Austria
Citazione:
T. Kruger e A.F. Sax, "Distorted silicon hydrides - A comparative study with various density functionals", J COMPUT CH, 22(2), 2001, pp. 151-161

Abstract

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 Si16H37 Five combinations of exchange and correlation functionals have been tested that represent the three possible ways to improve the local spin density approximation Ln 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. (C) 2000 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 24/11/20 alle ore 23:55:57