Pressure-induced structural transitions in partially ionic semiconductors: Self-consistent pseudopotential approach to ZnSe

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Abstract
We present a self-consistent pseudopotential study of the pressure-induced phase transition from the zinc-blende to the rocksalt structure in ZnSe. Our results for the dependence of the band structures on the lattice constant show that the transition is not accompanied by an insulator-metal transition. The dependence of the various contributions to the total energy on the lattice constant and on the structure is discussed. In agreement with current bond-charge models, we find that the strong dependence of the electron-ion interaction on the lattice constant is responsible for the phase transition.