Spin and orbital polarized relativistic multiple scattering theory - With applications to Fe, Co, Ni and FexCo1-x

A scheme is presented that allows to incorporate the orbital polarization (OP) mechanism into the Dirac equation for spin-polarized systems. This allows in a straightforward way to extend any band structure method accordingly - including those based on multiple scattering theory. The corresponding spin and orbital polarized relativistic version of the Korringa-Kohn-Rostoker-Coherent Potential Approximation (KKR-CPA) method has been implemented and applied to pure Fe, Co and Ni and to disordered bcc-FexCo1-x alloys. Results for the spin and orbital magnetic moments as well as the spin-orbit coupling induced hyperfine fields are presented and discussed. Copyright (C) 1996 Published by Elsevier Science Ltd.