Compton profiles and electronic structure of HgBr2 and HgI2

Abstract In this paper, we present the first-ever experimental Compton line shapes of HgBr 2 and HgI 2 using 137 Cs Compton spectrometer. To compare our experimental momentum densities, we have computed the Compton profiles using Hartree–Fock and density functional theory within linear combination of atomic orbitals. We have also computed the energy bands and density of states using the linear combination of atomic orbitals and full potential linearized augmented plane wave method. On the basis of equal-valence-electron-density profiles, it is seen that HgI 2 is more covalent than HgBr 2 which is in agreement with the valence charge densities. The experimental isotropic profiles are found to be relatively in better agreement with the Hartree–Fock data. We have also discussed the photoluminescence and detection properties of both the halides.