Direct determination of self-consistent total energies and charge densities of solids: A study of the cohesive properties of the alkali halides

摘要: A recently proposed method for directly determining the self-consistent total energies and charge densities of solids is used to study cohesive properties all alkali halides. The calculated lattice parameter, bulk modulus, dissociation energy each compound are reported compared with corresponding experimental data. results have a good accuracy their analysis gives some insights on possible improvements approximations that we used. relativistic contributions various been evaluated by performing fully calculations heaviest compounds: most relevant effect an increase cesium halides which, CsI, amounts 7% value.