Ab initio study of the structural, phonon, elastic and thermodynamic properties of the ordered Ge0.5Sn0.5 cubic alloy under high pressure

被引：11
|
作者：
Zhang, Xudong [1 ]
Ying, Caihong [1 ]
Quan, Shanyu [1 ]
Shi, Guimei [1 ]
Li, Zhijie [1 ]
机构：
[1] Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 58卷
关键词：
Ge0.5Sn0.5; First-principles calculations; Phonon properties; Elastic constants; Thermodynamics properties; OPTICAL-PROPERTIES; BAND-STRUCTURE; ELECTRONIC-PROPERTIES; 1ST-PRINCIPLES; GEC; STABILITY; CONSTANTS; SOLIDS; GESN; SNC;
D O I：
10.1016/j.commatsci.2012.02.004
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A theoretical investigation on the structural, phonon, elastic and thermodynamic properties of the ordered Ge0.5Sn0.5 cubic alloy has been conducted using the norm-conserving psudopotentials within the local density approximation in the frame of the density functional theory (DFT) and the density functional perturbation theory (DFPT) in the ABINIT code. We present that the ordered Ge0.5Sn0.5 cubic alloy in the zinc-blende phase keeps dynamically stable until 9 GPa. The elastic constants and thermodynamic quantities as a function of pressure and temperature are also reported. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：12 / 16
页数：5
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