Self-interaction correction and relativistic exchange on the core states and core hyperfine fields in Fe, Co, and Ni

Abstract

Local density calculations with self-interaction-corrected core states are reported for the transition-metal ferromagnets Fe, Co, and Ni. The hyperfine field matrix elements have been computed. Good agreement with measurements is obtained for Co, whereas for Fe and Ni the discrepancy between local density theory and experiment remains also in the self-interaction-corrected calculation. Possible changes in the core states due to relativistic exchange corrections are also discussed and found to be of minor importance.