Lattice mismatch consequences for the intrinsic characteristics in the dilute (Zn, Se)O alloys

By means of ab initio pseudopotential calculations, we investigate the effect of lattice mismatch on the intrinsic properties in the dilute ZnO _xSe_1-x alloys. The substitution of isovalent elements having a large electronegativity and size mismatch with respect to the replaced atoms leads to strong nonlinear effects in the properties of the host crystal. From a detailed analysis of the bowing, we notice that the relative contribution of the three components (volume, charge exchange, and strain) shows that the most significant effect is caused by the structural relaxation.