Charge density, local density of states and response functions in body centred cubic lithium metal

Abstract

The Korringa-Kohn-Rostoker (KKR) method of calculating energy bands is applied to determine the electron density rho (r, E) below energy E in the conduction band of body centred cubic lithium metal. This is done not only at the Fermi level EF but for a number of energies throughout the occupied part of the conduction band. The local density of states sigma (r, E) is also plotted for a number of energies. The off diagonal generalization of sigma can also be calculated from the tabulation required to determine sigma (r, E). A detailed comparison is made between these KKR results for the crystal and a model of superimposed spherical pseudo-atoms. Some brief comments are finally made on the relation to experiment; X-ray intensities at the Bragg reflections, Fermi surface and point defect problems are referred to.