Ab initio study of the structural and elastic properties of spinels MgX2O4 (X = Al, Ga, In) under pressure

被引：64

作者：

Bouhemadou, A. ^{[1
]}

Khenata, R.

Zerarga, F.

机构：

[1] Univ Setif, Fac Sci, Dept Phys, Setif 19000, Algeria

[2] Univ Mascara, Dept Technol, Lab Phys Quant & Modelisat Math LPQ3M, Mascara 29000, Algeria

来源：

EUROPEAN PHYSICAL JOURNAL B | 2007年 / 56卷 / 01期

关键词：

D O I：

10.1140/epjb/e2007-00003-1

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local density approximation and generalized gradient approximation, in order to determine and predict the pressure dependence of structural and elastic properties of spinel compounds: MgAl2O4, MgGa2O4 and MgIn2O4. The results are in agreement with the available experimental data and other theoretical calculations.

引用

页码：1 / 5

页数：5

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