Study of the Electronic Structure and the Optical Properties of the Solid Rare Gases

Abstract

In this paper, we present a series of band-structure calculations for solid Ne, Ar, and Kr. These calculations are performed in the restricted Hartree-Fock limit by the self-consistent-field method. Correlation and polarization corrections are included by means of the electronic polaron model. We find that the Hartree-Fock band structures provide band structures which are broader than one obtains using a statistical-exchange approximation in constructing a crystal potential. We find that correlation corrections produce optical band gaps in reasonable agreement with experiment. We compute the joint density of states for optical transitions from both valence and core levels and find acceptable agreement with experiment. We also study the mixed-crystal soft-x-ray data of Haensel et al. and find our band structures to be in reasonable agreement with the trends demonstrated in the experimental data. This is in contrast to the other available unified series of calculations for the solid rare gases of Rössler. In this other series of calculations employing a statistical-exchange approximation, one finds that the shift in conduction levels in going from solid Kr to solid Ar to be opposite to experiment.