Two ways to perform spin-polarized relativistic linear muffin-tin-orbital calculations

Abstract

Two spin-polarized relativistic versions of the linear muffin-tin-orbital method of band-structure calculations are presented. The first one is a pseudoperturbational method taking the effect of spin splitting only into account within the variational step. The second one treats spin polarization and spin-orbit coupling on the same level by making use of the proper solutions to the Dirac equation for a spin-dependent potential. Both approaches permit a detailed theoretical study of magnetocrystalline anisotropy effects. Results for the band structure, the spin and orbital magnetic moments and the conduction-band contribution to the hyperfine fields of Fe, Co, and Ni obtained by these methods are presented and compared to data obtained by an application of the spin-polarized version of the relativistic Korringa-Kohn-Rostoker method.