A theoretical study of the pressure-induced structural phase transition in CdTe

被引：0
|
作者：
Ahuja, R [1 ]
James, P [1 ]
Eriksson, O [1 ]
Wills, JM [1 ]
Johansson, B [1 ]
机构：
[1] LOS ALAMOS NATL LAB,DIV THEORET,LOS ALAMOS,NM 87545
来源：
PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1997年 / 199卷 / 01期
关键词：
D O I：
10.1002/1521-3951(199701)199:1<75::AID-PSSB75>3.0.CO;2-A
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We have performed first-principles, full-potential linear muffin-tin-orbital (FPLMTO) calculations to study the structural phase transition in CdTe under pressure. By calculating the total energies of different phases we have shown that CdTe shows the following structural sequence with increasing pressure; zinc-blende --> cinnabar --> NaCl --> orthorhombic structure. This is in complete agreement with recent experiments. We have also looked for the possibility of an additional phase transition from the orthorhombic to the CsCl structure, which has been anticipated for the isoelectronic compound HgTe in recent experiments.
引用
收藏
页码：75 / 79
页数：5
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