Full-potential spin-polarized relativistic Korringa-Kohn-Rostoker method implemented and applied to bcc Fe, fcc Co, and fcc Ni

Abstract

The full-potential spin-polarized relativistic Korringa-Kohn-Rostoker (FP-SPR-KKR) method of band-structure calculation has been implemented in a self-consistent way. This scheme deals with the nonspherical potential as well as spin polarization and all relativistic effects on the same level. Technical details of this approach as well as its formal extension to account for the so-called orbital polarization (OP) mechanism are described in some detail. Results of corresponding applications to the elemental ferromagnets bcc-Fe, fcc-Co, and fcc-Ni are presented with an emphasis on the consequences of nonspherical and OP-potential terms.