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Density functional theory study on the origins of the gap bowing in Zn1-xMgxSe

Self-consistent density functional theory based on a direct supercell approach is reported for Zn1-xMgxSe pseudobinary alloy. The calculation includes, in a natural way, atomic relaxation and self-consistent charge transfer, hence providing a link between the electronic structure and the interaction energies which decide phase stability. We model the alloys at some selected compositions with ordered structures described in terms of periodically repeated supercells. Results include structural, electronic, and bonding properties as well as the density of occupied states and their variations upon alloying. Using the approach of Zunger and co-workers, the microscopic origins of compositional disorder have been detailed and explained. The disorder parameter (bowing) is found to be small and is mainly caused by the volume deformation effect. The chemical charge transfer also contributes to the bowing parameter at a smaller magnitude, while the relaxation contribution is even smaller.