Ab initio study of the structural, elastic, electronic and optical properties of the antiperovskite SbNMg3

被引：111
|
作者：
Bouhemadou, A. [1 ]
Khenata, R.
机构：
[1] Univ Setif, Fac Sci, Dept Phys, Setif 19000, Algeria
[2] Univ Mascara, Dept Technol, Mascara 29000, Algeria
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2007年 / 39卷 / 04期
关键词：
SbNMg3; PP-PW method; elastic constants; electronic properties; optical properties; pressure effect;
D O I：
10.1016/j.commatsci.2006.10.003
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A theoretical study of structural, elastic, electronic and optical properties of the cubic antiperovskite SbNMg3 is presented using the pseudo-potential plane wave method (PP-PW) within the generalized gradient approximation (GGA). Results are given for lattice constant, elastic constants and their pressure dependence. Band structure, density of states and pressure coefficients of energy gaps are also given. Furthermore, the optical reflectivity, refractive index, extinction coefficient, dielectric function and electron energy loss are calculated for radiation up to 30 eV. The results are compared with the available theoretical and experimental data. (C) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：803 / 807
页数：5
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