Electronic Structure of NaBr

In this paper, ab initio energy bands for NaBr are obtained by means of the nonrelativistic mixed-basis (MB) method. The calculation is performed self-consistently in the Hartree-Fock limit, accurate to first order in interatomic overlap. We assume the core states to be nonoverlapping. Koopman's theorem is assumed here. Correlation effects are then included and are found to be important in that they reduce substantially the band gap, and also the widths of the valence bands. The resultant bands are fitted with a pseudopotential and the density of states of the valence and conduction bands are obtained as are the joint density of states for both valence and core excitations. These results are compared to recent optical and soft-x-ray absorption studies of NaBr, and the valence results are compared to x-ray emission studies. The experimental comparisons favor the more distinctive results of this calculation such as the wide (4 eV) 4p valence bands and the structured state density of the conduction bands.