Self‐consistent embedded‐cluster calculations of the electronic structure of alkaline earth fluorides in the hartree‐fock‐slater approximation

Abstract

Abstract Molecular orbital calculations are performed for clusters representing the CaF 2 , SrF 2 , and BaF 2 ionic crystals. The discrete variational method is employed, with the Xα approximation for the exchange interaction; a detailed investigation of different models for embedding the clusters in the solids led to a realistic description of the effect of the neighbour ions in the infinite crystal. The results obtained are used to interpret optical and photoelectron data reported in the literature. In the case of CaF 2 , comparisons are made with existing band structure calculations.