Effect of correlation on the bandstructures of Th and Os

Abstract

The effect of correlation has been included in the bandstructure calculation for thorium and osmium using the RAPW method. The complete bandstructure and Fermi surface cross sections are obtained for both the metals using the two potentials, the one (V_s) which includes only the Slater exchange and the other (V_H) which includes both the exchange and correlation through Overhauser's formula (1971). A comparison of the authors' results with those of the previous calculations using the traditional approximations with regard to the exchange leads to the conclusion that V_H yields results in better agreement with the experimental data than those obtained with V_s although the latter may still be considered fairly reliable without any violent disagreement.