Fully relativistic calculation of the hyperfine fields of 5d-impurity atoms in ferromagnetic Fe

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Abstract
The spin-polarized, fully relativistic version of the Korringa–Kohn–Rostoker Green’s-function method of band-structure calculation has been used to calculate the electronic structure of 5d-impurity atoms dissolved in Fe. As a new feature of such investigations, the spin as well as the orbital contributions to the magnetic moments and hyperfine fields were accessible to an evaluation. For the hyperfine fields the orbital-dipolar contributions stemming from non-s-electrons of the core and the conduction band were found to be quite large and non-negligible. In addition, we found a drastic relativistic enhancement of the Fermi-contact field due to the s-electrons. For this reason a completely relativistic treatment of the hyperfine interaction of 5d-transition metals seems to be indispensable to achieve satisfying agreement with experimental data.