Abstract
Total energy of MgSe as a function of unit cell volume has been calculated for the wurtzite, zinc-blende, and rocksalt phases by the periodic Hartree-Fock method. The calculated results suggest the crystallization of MgSe in the wurtzite phase at ambient conditions. No phase transition from wurtzite to zinc-blende is predicted which is found to be about 0.05 eV higher than wurtzite at equilibrium volume. For the phase transition to the rocksalt phase, the transition pressure comes out to be about 60 GPa. Analysis of electronic structure at equilibrium volume shows the minimum band gap to be indirect in the high-pressure phase of MgSe.
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