Self-Consistent Embedded-Cluster Calculations of the Electronic Structure of Alkaline Earth Fluorides in the Hartree-Fock-Slater Approximation

摘要

Molecular orbitals calculations were performed for clusters representing the CaF sub 2 , SrF sub 2 and BaF sub 2 ionic crystals. The discrete variational method was employed, with the X alpha 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 neighbour ions in the infinite crystal. The results obtained were used to interpret optical and photoelectron data reported in the literature. In the case of CaF sub 2 , comparisons were made with existing band structure calculations. (Atomindex citation 14:803519)