High-pressure stability and structural properties of CdS and CdSe

被引：58

作者：

Benkhettou, N ^{[1
]}

Rached, D ^{[1
]}

Soudini, B ^{[1
]}

Driz, M ^{[1
]}

机构：

[1] Univ Djillali Liabes, Res Ctr, Appl Mat Lab, Sidi Bel Abbes 22000, Algeria

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2004年 / 241卷 / 01期

关键词：

D O I：

10.1002/pssb.200301907

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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. (C) 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：101 / 107

页数：7

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