Total-energy study of the equation of state of HgTe and HgSe

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Abstract
Ab initio total-energy and electronic-structure calculations are reported for various phases of HgTe and HgSe. Ground-state properties in good agreement with experiment are obtained for the ambient-pressure zinc-blende phase. The calculated ordering of the total-energy curves of the various phases produced under pressure is also consistent with experiment. The transition pressure for the phase transition from the NaCl to the β-Sn structure is also in good agreement with experiment. The calculated electronic structures indicate that even in the high-pressure phases the Hg 5d states lie well below the Fermi energy and are relatively inert.