Study of the electronic structure of twelve alkali halide crystals

Abstract

In this manuscript we use nonrelativistic self-consistent Hartree-Fock theory to compute the electronic structure of twelve alkali halides. Only compounds containing Cs or I are excluded because the author believes that relativistic effects should be included for such compounds. Correlation effects are included by our previously developed methods. The calculations are performed to compare to photoemission-type data. Extensive comparisons to such data are made. In this calculation a new version of the local-orbitals theory is used, and the bands are computed with the use of a modern development of the mixed-basis method.