Study of electronic structure and Compton profiles of PbS and PbSe

In this paper, we report the energy bands, density of states and the first ever Compton profiles of PbS and PbSe computed in the framework of spin-polarised relativistic Korringa–Kohn–Rostoker and ab initio pseudopotential with Hartree–Fock and density functional theory schemes. In addition, we have computed the energy bands and density of states using full-potential linearised augmented plane wave method. To compare our theoretical data, we have also measured the first ever isotropic Compton profiles at an intermediate resolution using our 740 GBq (20 Ci) 137Cs Compton spectrometer. The Compton profiles scaled on equal-valence-electron-density show that PbSe is more covalent than PbS, which is in agreement with the present Mulliken's population data.