Quasiparticle self-consistent<i>GW</i>calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

Abstract

The electronic band structures of PbS, PbSe, and PbTe in the rocksalt structure are calculated with the quasiparticle self-consistent GW (QSGW) approach with spin-orbit coupling included. The semiconducting gaps and their deformation potentials as well as the effective masses are obtained. The GW approximation provides a correct description of the electronic structure around the gap, in contrast to the local-density approximation, which leads to inverted gaps in the lead chalcogenides. The QSGW calculations are in good quantitative agreement with experimental values of the gaps and masses. At moderate hole doping a complex filamental Fermi-surface structure develops with ensuing large density of states. The pressure-induced gap closure leads to linear (Dirac-type) band dispersions around the L point.