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...

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Veröffentlicht in:	Physica Status Solidi (b) 2004-01, Vol.241 (1), p.101-107
Hauptverfasser:	Benkhettou, N., Rached, D., Soudini, B., Driz, M.
Format:	Artikel
Sprache:	eng
Schlagworte:	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
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Zusammenfassung:	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