Electronic properties of PbCl 2 and PbBr 2 using Compton scattering technique

Abstract

We present the electron momentum densities of PbCl 2 and PbBr 2 using 661.65 keV γ-rays from 20 Ci 137Cs source. To supplement our experimental investigations, we also report energy bands, density of states, Mulliken's population and Compton profiles of PbCl 2 and PbBr 2 using linear combination of atomic orbitals within Hartree–Fock and density functional theories. The energy bands are also computed employing full potential linearized augmented plane wave (FP-LAPW) method. Compton profiles are also analyzed in terms of equal-valence-electron-density scale. It shows that PbCl 2 is more covalent than PbBr 2, which is in agreement with the Mulliken's population analysis. It is seen that the Hartree–Fock and density functional theory based Compton line shapes show similar type of deviations from the experimental data. The luminescence properties of these halides are explained on the basis of energy band and density of states.