Theoretical study of the vibrational modes and their pressure dependence in the pure clathrate-II silicon framework

Authors
Dong, JJ Sankey, OF Kern, G
Citation
Jj. Dong et al., Theoretical study of the vibrational modes and their pressure dependence in the pure clathrate-II silicon framework, PHYS REV B, 60(2), 1999, pp. 950-958
Citations number
27
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
60
Issue
2
Year of publication
1999
Pages
950 - 958
Database
ISI
SICI code
0163-1829(19990701)60:2<950:TSOTVM>2.0.ZU;2-C
Abstract
We study the vibrational properties of pure type-II silicon clathrate (Si-1 36) using first-principles electronic structure methods. The results of our calculations are consistent with recent Raman experiments. We explore the effects of pressure on its open framework and determine the equation of sta te and pressure dependence of the vibrational modes and the electronic hand gap. [S0163-1829(99) 11125-1].