Electronic and optical properties of metallic tin

Abstract

A relativistic APW band structure calculation for metallic (white) tin is presented. Various crystal potentials have been generated within the so called X alpha scheme and a comparison of experimental Fermi surface dimensions with the results obtained by these potentials demonstrates clearly that the Gaspar-Kohn-Sham value for the exchange parameter is much more appropriate than the Slater value. It is shown that the inclusion of fluctuations of the crystal potential in the interstitial region improves the agreement with experimental Fermi surface dimensions by almost a factor of three. From the RAPW eigenvalues the density of states and the joint density of states are derived using the linear extrapolation method.