A new method for the electronic structure of metals

Abstract

Abstract A new method is described for setting up the effective potential for electrons in non-transition metals, including liquid metals and alloys. It is based on a model potential fitted to the spectroscopically measured energy levels of the free ions. The potential between the atomic cores is obtained from the dielectric screening calculation of Cohen and Phillips (1961) with some refinements. The method is tested on the band structures of the (solid) alkali metals. The Fermi surfaces of K, Rb and Cs are found to be considerably less distorted than calculated by Ham (1962), and thus in better agreement with experiment.