Ab initio study of the high-pressure phase transition from the cubic-diamond to the beta-tin structure of Si

Citation
K. Gaal-nagy et al., Ab initio study of the high-pressure phase transition from the cubic-diamond to the beta-tin structure of Si, COMP MAT SC, 22(1-2), 2001, pp. 49-55
Citations number
30
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
COMPUTATIONAL MATERIALS SCIENCE
ISSN journal
0927-0256 → ACNP
Volume
22
Issue
1-2
Year of publication
2001
Pages
49 - 55
Database
ISI
SICI code
0927-0256(200111)22:1-2<49:AISOTH>2.0.ZU;2-G
Abstract
We have studied the high-pressure phase transition from the cubic-diamond ( cd) to the P-tin structure of silicon. This work has been performed using t he plane-wave pseudopotential approach to density-functional theory (DFT) a nd density-functional perturbation theory (DFPT) within the local-density a pproximation (LDA). We present results on the pressure dependence of ground -state properties, such as lattice-parameters, and electronic band structur e. Furthermore, the pressure dependence of the phonon-dispersion curves is shown. The calculated transition pressure and volumes are in good agreement with experimental values. In particular, our results show no softening of phonon modes near transition. Finally, our calculation of pressure-dependen t phonon-dispersion curves allows the calculation of the pressure vs. tempe rature phase diagram within the quasi-harmonic approximation. (C) 2001 Else vier Science B.V. All rights reserved.