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