First-principles calculations of ground-state and high-pressure phase of magnesium telluride

被引：6
|
作者：
Rabah, M. [1 ]
Rached, D. [1 ]
Benkhettou, N. [1 ]
Khenata, R. [1 ]
Baltache, H. [1 ]
Soudini, B. [1 ]
Ameri, M. [1 ]
Abid, H. [1 ]
机构：
[1] Univ Djillali Liabes Sidi Bel Abbes, Appl Mat Lab, Res Ctr CFTE, Sidi Bel Abbes 22000, Algeria
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2006年 / 37卷 / 04期
关键词：
pressure transition; FP-LAPW plus lo; semiconductors;
D O I：
10.1016/j.commatsci.2005.12.022
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We study the ground-state properties of MgTe and the behavior under pressure using the new full potential augmented plane wave plus local orbital method (FP-LAPW + lo) within the local spin density approximation (LSDA) to density functional theory. The calculations were performed in the rocksalt (B1), cesium chloride (B2), zineblende (B3), wurtzite (B4) and nickel arsenide (B8(1)) type structures. Our calculations clearly indicate that there is a structural transition from the B8 to B2, confirming recent experimental suggestions and also show that the ground-state phase of MgTe is the nickel arsenide (B81) structure. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：603 / 606
页数：4
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