Extension of the Slater-Koster tables for tight-binding calculations tofelectrons

Abstract

In order to make tight-binding calculations possible for substances with $f$ electrons, the overlap (or energy) integrals for ($s-f$), ($p-f$), and ($d-f$) interactions have been calculated. Using the two-center approximation and considering first- and second-nearest-neighbor contributions the results have been applied to the fcc lattice.