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The electronic structures of mercury chalcogenides in the zinc-blende structure have been calculated within the LDA, GW (G0W 0, “one-shot”) and quasi-particle self-consistent GW (QSGW ) approximations, including spin-orbit (SO) coupling. The slight tendency to overestimation of band gaps by QSGW is avoided by using a hybrid scheme (20% LDA and 80% QSGW ). The details of the GW bands near the top of the valence bands differ significantly from the predictions obtained by calculations within the LDA. The results obtained by G0W0 depend strongly on the starting wave functions and are thus quite different from those obtained from QSGW . Within QSGW , HgS is found to be a semiconductor, with a  6 s-like conduction-band minimum state above the valence top  7 and  8 (“negative” SO splitting). HgSe and HgTe have negative gaps (inverted band structures), but for HgTe the  7 state is below  6 due to the large Te SO splitting, in contrast to HgSe where  6 is below  7. There appears to be significant differences, in particular for HgSe and HgS, between the ordering of the band-edge states as obtained from experiments and theory.

physical review. b, condensed matter and materials physics

Quasiparticle band structures of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>β</mml:mi></mml:math>-HgS, HgSe, and HgTe

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe