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

被引：0
|
作者：
A. Bouhemadou
R. Khenata
F. Zerarga
机构：
[1] Faculty of Science,Department of Physics
[2] University of Setif,undefined
[3] Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M),undefined
[4] Département de Technologie,undefined
[5] Université de Mascara,undefined
来源：
The European Physical Journal B | 2007年 / 56卷
关键词：
71.20.Nr Semiconductor compounds; 71.15.Mb Density functional theory, local density approximation, gradient and other corrections; 62.20.Dc Elasticity, elastic constants; 74.62.Fj Pressure effects;
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学科分类号：
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.
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页码：1 / 5
页数：4
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