Electronic structure, Compton profiles and cohesive properties of Cs-halides

Abstract

We have reported energy bands, density of states, valence electron charge densities and Compton profiles of CsCl, CsBr and CsI using linear combination of atomic orbitals with Hartree–Fock and density functional theories. We have also computed these properties, except the momentum densities, using full potential linearized augmented plane wave method. The general features of the energy bands and the density of states in these halides are found to be almost similar. To interpret the theoretical data on Compton line shapes, we have also measured the Compton profiles using our 20 Ci 137Cs spectrometer. It is seen that the Hartree–Fock calculations give relatively a better agreement with the experimental momentum densities. On the basis of equal-valence-electron-density profiles, a comparison of relative nature of bonding is made which is in agreement with the valence charge densities and atomic charges by means of Mulliken analysis. Using our experimental and theoretical Compton profiles, we have also computed the cohesive energy of the halides.