Ab initio study of the structural and elastic properties of spinels MgX<Subscript>2</Subscript>O<Subscript>4</Subscript>(X = Al, Ga, In) under pressure

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: MgAl<Subscript>2</Subscript>O<Subscript>4</Subscript>, MgGa<Subscript>2</Subscript>O<Subscript>4</Subscript> and MgIn<Subscript>2</Subscript>O<Subscript>4</Subscript>. The results are in agreement with the available experimental data and other theoretical calculations. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007