High-pressure stability and structural properties of CdS and CdSe

The structural phase transformations of CdS and CdSe under high pressure are studied by using the local approximation to the density functional theory, and the one‐electron equations are solved by means of the full‐potential linear muffin‐tin‐orbital method FP‐LMTO. CdS and CdSe are found to have ne...

Full description

Saved in:
Bibliographic Details
Published in:Physica Status Solidi (b) 2004-01, Vol.241 (1), p.101-107
Main Authors: Benkhettou, N., Rached, D., Soudini, B., Driz, M.
Format: Article
Language:English
Subjects:
61.50.Ah
61.50.Ks
64.30.+t
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Electron states
Equations of state, phase equilibria, and phase transitions
Exact sciences and technology
Methods of electronic structure calculations
Physics
Solid-solid transitions
Specific phase transitions
Total energy and cohesive energy calculations
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structural phase transformations of CdS and CdSe under high pressure are studied by using the local approximation to the density functional theory, and the one‐electron equations are solved by means of the full‐potential linear muffin‐tin‐orbital method FP‐LMTO. CdS and CdSe are found to have nearly similar structural systematics under high pressure. In CdS, the Pmmn phase is predicted after the rocksalt structure, and in CdSe the Cmcm structure is thermodynamically stable after the rocksalt structure. We also find a thermodynamic stability range for the CsCl phase of CdSe. The structural properties of the zincblende, wurtzite, rocksalt, Pmmn, and Cmcm phases are presented. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.200301907