Compton profiles and band structure calculations of IV–VI layered compounds GeS and GeSe

Abstract

First ever isotropic experimental Compton profiles of GeS and GeSe are presented. Moreover, we present Compton profiles, energy bands and density of states (DOS) using Hartree–Fock, density functional and pseudopotential schemes. It is seen that the Hartree–Fock and density functional theories show a reasonable agreement with the experiment. The equal-valence-electron-density profiles show that GeS is more ionic than GeSe. We have also reported energy bands and DOS using full potential linearized augmented plane-wave method.