期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 39, 期 4, 页码 803-807出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2006.10.003
关键词
SbNMg3; PP-PW method; elastic constants; electronic properties; optical properties; pressure effect
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据