Stability and structural properties of ZnS and ZnSe under high pressure

被引：0

作者：

Qteish, A

Muñoz, A ^{[1
]}

机构：

[1] Univ La Laguna, Dept Fis Fundamental 2, Tenerife 38204, Spain

[2] Hashemite Univ, Dept Phys, Zarka 13115, Jordan

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 2001年 / 223卷 / 02期

关键词：

D O I：

10.1002/1521-3951(200101)223:2<417::AID-PSSB417>3.0.CO;2-U

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 ZnS and ZnSe under high pressure are studied by using a first-principles pseudopotential method and the local density approximation for the exchange-correlation potential. ZnS and ZnSe: are found to have very similar structural systematics under high pressure. In both compounds, the SC16 phase (simple cubic with 16-atom basis) is predicted to be thermodynamically stable before the lock-salt structure. The cinnabar structure of both systems is found to be unstable. The structural properties of the zinc-blende, rock-salt, cinnabar and SC16 phases are presented.

引用

页码：417 / 422

页数：6

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