Ab initio study of structural and electronic properties of LiBe compound

被引：3
|
作者：
Galav, K. L. [1 ]
Paliwal, U. [1 ]
Joshi, K. B. [1 ]
机构：
[1] ML Sukhadia Univ, Univ Coll Sci, Dept Phys, Udaipur 313001, India
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2013年 / 69卷
关键词：
Ab initio calculations; Electronic structure of metals and alloys; LCAO method; Generalized gradient approximation; Intermetallics;
D O I：
10.1016/j.commatsci.2012.11.063
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The ab initio calculations are performed to study structural and electronic properties of binary intermetallic compound LiBe. Calculations are performed applying the generalized gradient and the local density approximations within the density functional theory implementing the CRYSTAL code. We have obtained bulk modulus, lattice parameters and pressure derivative of the bulk modulus by calculating ground state energy of the monoclinic structure of LiBe compound. We also present the structure factors for a few planes of the monoclinic structure. Among electronic properties, the electronic band structure and the density of states are calculated for the compound. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：267 / 269
页数：3
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