Calculated structural and electronic properties of CdSe under pressure

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Abstract
Pseudopotential total-energy calculations are presented for four phases of CdSe in the zinc-blende, wurtzite, rocksalt, and CsCl structures, and the pressure-induced structural transitions are studied. The band structure of the high-pressure rocksalt phase of CdSe, calculated using the ab initio pseudopotential method within the local-density approximation is given along with a calculation of the quasiparticle excitations energies at symmetry points. The effect of the Cd 4d electrons are discussed and are shown to have a major influence on the pressure dependence of the band gap in the rocksalt phase. The results are in good agreement with available experimental data and a high-pressure CsCl phase of CdSe is predicted.