First-principles investigation of structural, electronic and dynamical properties in ScAuSn alloy

被引：0
|
作者：
Soyalp, F. [1 ]
Ugur, S. [2 ]
Ugur, G. [2 ]
机构：
[1] Yuzuncu Yil Univ, Fen Edebiyat Fak, Van, Turkey
[2] Gazi Univ, Fen Edebiyat Fak, Ankara, Turkey
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2007年 / 41卷 / 02期
关键词：
ScAuSn; electronic band structure; phonon dispersion;
D O I：
10.1016/j.commatsci.2007.03.007
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A theoretical study of structural, electronic and dynamical properties of the ScAuSn is presented by using the density functional theory within the generalized gradient approximation (GGA). The lattice constant of this material is found to be 6.501 angstrom, which compares very well with the experimental value of 6.419 angstrom. We have carried out band structure and density of states calculations for ScAuSn. Then, a linear-response approach to the density-functional theory is used to derive the phonon frequencies and density of states. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：134 / 137
页数：4
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