Lattice relaxations and hyperfine fields of heavy impurities in Fe

Abstract

We present first-principles calculations of the lattice relaxations and hyperfine fields of heavy impurities in bcc Fe. We consider impurities of the $5sp$ and $6sp$ series, containing the largest atoms in the periodic table. As an application we calculate the hyperfine fields of these impurities and in particular the effects of lattice relaxations on these fields. The calculations are based on a full-potential Korringa-Kohn-Rostoker Green's-function method for defects and employ the local spin-density approximation for the exchange and correlation effects. The nonspherical parts of the potential and the charge density are included in the calculations and the forces are calculated by an ionic version of the Hellmann-Feynman theorem. The resulting lattice relaxations are relatively small, even for the largest impurities considered. The comparison of the calculated hyperfine fields with the experimental data shows that the inclusion of lattice relaxations improves the overall agreement with experiment.