Self-Consistent Symmetrized Relativistic Augmented Plane Wave Method: Application to α-U

Abstract

By applying to Loucks’ theory the technique of the bispinor-type projection operator constructed with the double multiplier representations for non-symmorphic space groups, we obtain a symmetrized relativistic APW method for a calculation of the electronic structures in actinides. A self-contained description is given of a self-consistent band structure theory which is based on this method and the local-density approximation to the exchange-correlation potential. The method is applied to an investigation of the energy band structure, the density of states and the Fermi surface in α-U. The Fermi surface consists of various hole and electron sheets in four bands with strong 5f character. With small modifications, these Fermi surface sheets are shown to explain reasonably well the angular dependence of the de Haas-van Alphen effect observed in α-U.