Relativistic spin-polarized densities in a scattering-theory formulation: Applications to the electronic structure of plutonium

The fully relativistic Korringa-Kohn-Rostoker Green’s function is formulated in terms of a spin-polarized relativistic site-diagonal scattering-path operator for a spin-only-type local-density functional. Explicit expressions for the density of states and the charge and magnetic density as well as for the magnetic moment are derived, so that a self-consistent treatment of the local-density-functional theory can be performed. Very pronounced differences from a nonmagnetic treatment are found for fcc plutonium. The f bands are broadened due to a mixing of all 14 nondegenerate f states, since rotational symmetry is broken by treating spin polarization and spin-orbit coupling on an equal footing. The Fermi energy lies in the apparent middle of the $f_{5/2}$-like bands because of a mixture of $f_{7/2}$-like states into this region below the Fermi energy. The projected spin-up and spin-down density of states (DOS) are not shifted with respect to their peak positions but have a different magnitude at any fixed energy. The energy structure of the spin-up and spin-down projected DOS is otherwise quite similar.