https://doi.org/10.1140/epjb/e2007-00003-1
Ab initio study of the structural and elastic properties of spinels MgX2O4(X = Al, Ga, In) under pressure
1
Department of Physics, Faculty of Science, University of Setif, 19000 Setif, Algeria
2
Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algeria
Corresponding author: a a_bouhemadou@yahoo.fr
Received:
23
September
2006
Revised:
9
November
2006
Published online:
5
January
2007
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.
PACS: 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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
