A transferable nonorthogonal tight-binding scheme for germanium

Authors
Menon, M
Citation
M. Menon, A transferable nonorthogonal tight-binding scheme for germanium, J PHYS-COND, 10(48), 1998, pp. 10991-10998
Citations number
29
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
10
Issue
48
Year of publication
1998
Pages
10991 - 10998
Database
ISI
SICI code
0953-8984(199812)10:48<10991:ATNTSF>2.0.ZU;2-#
Abstract
A minimal-parameter tight-binding theory incorporating explicit use of nono rthogonality of the basis is used to generate a transferable scheme for ger manium. Good results are obtained for high-pressure bulk phases and vibrati onal frequencies. Diamond structure is found to be the ground state even wh en compared with the clathrate structure. The results for clusters show goo d agreement with ab initio predictions.