NONORTHOGONAL TIGHT-BINDING MOLECULAR-DYNAMICS SCHEME FOR SILICON WITH IMPROVED TRANSFERABILITY

Authors
MENON M SUBBASWAMY KR
Citation
M. Menon et Kr. Subbaswamy, NONORTHOGONAL TIGHT-BINDING MOLECULAR-DYNAMICS SCHEME FOR SILICON WITH IMPROVED TRANSFERABILITY, Physical review. B, Condensed matter, 55(15), 1997, pp. 9231-9234
Citations number
24
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
55
Issue
15
Year of publication
1997
Pages
9231 - 9234
Database
ISI
SICI code
0163-1829(1997)55:15<9231:NTMSFS>2.0.ZU;2-F
Abstract
A previously proposed [Phys. Rev. B 50, 11 577 (1994)] generalized tig ht-binding theory for silicon incorporating explicit use of nonorthogo nality of the basis is modified to improve transferability. Better agr eement is obtained over the original scheme for bond lengths, high-pre ssure bulk phases, and vibrational frequencies.