Energy bands in LiF and solid Ar

Abstract

The Hartree-Fock equation is used as the basic equation. Selfconsistency is achieved by transforming the Hartree-Fock equation into the local orbitals equation. The results for solid Ar are found to be in excellent agreement with previous Hartree-Fock results. In the case of LiF the agreement is less good. The results are found to be in poor agreement with those obtained using free-electron exchange approximations. The effects of electron-electron correlation are included by means of the electronic polaron. If this correction is included the resulting band gaps are in reasonable agreement with experiment.