Pseudo-potential calculations of structural and elastic properties of spinel oxides ZnX2O4 (X = Al, Ga, In) under pressure effect

First principle calculations of structural and elastic properties of ZnAl2O4, ZnGa2O4 and ZnIn2O4 compounds are presented, using the pseudo-potential plane-waves approach based on density functional theory, within the generalized gradient approximation GGA. The lattice constants and internal parameters are in good agreement with the available experimental results. Young's modulus, Poisson ratio, bulk modulus, elastic constants and their pressure dependence are also calculated. As the experimental elastic constants are not available hence our results were only compared with the available theoretical values obtained at equilibrium volume. (c) 2006 Elsevier B.V. All rights reserved.