High-pressure studies of MgTe using first-principle electronic-structure calculations

Authors
Chaudhuri, CB Pari, G Mookerjee, A Bhattacharyya, AK
Citation
Cb. Chaudhuri et al., High-pressure studies of MgTe using first-principle electronic-structure calculations, PHYS REV B, 60(17), 1999, pp. 11846-11847
Citations number
14
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
60
Issue
17
Year of publication
1999
Pages
11846 - 11847
Database
ISI
SICI code
0163-1829(19991101)60:17<11846:HSOMUF>2.0.ZU;2-V
Abstract
We study the ground-state properties of MgTe and the behavior under pressur e using the first-principles tight-binding linear muffin-tin orbital method within the local density approximation (LDA). The calculations clearly ind icate that there is a structural transition from the B8 to B2, confirming r ecent experimental suggestions. We have further observed that there is an i ndirect band overlap metallization just before the structural transition. [ S0163-1829(99)04838-9].