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We report ab initio calculations of the electronic band structure and thephonon dispersion relations of the zincblende-type mercury chalcogenides(beta-HgS, HgSe, and HgTe). The latter have been used to evaluate thetemperature dependence of the specific heat which has been compared withexperimental data. The electronic band structure of these materials has beenconfirmed to have an inverted direct gap of the alpha-tin type, which makesHgSe and HgTe semimetallic. For beta-HgS, however, our calculations predict anegative spin-orbit splitting which restores semiconducting properties to thematerial in spite of the inverted gap. We have calculated the spin-orbitinduced linear terms in k which appear at the Gamma_8 valence bands. We havealso investigated the pressure dependence of the crystal structure and thephonons.

Electronic, vibrational and thermodynamic properties of beta-HgS (metacinnabar), HgSe and HgTe