Hyperfine fields and local lattice relaxation at and impurities in bcc iron

Abstract

The magnetic hyperfine fields (Formula presented) for the (Formula presented) and (Formula presented) elements Rb through Xe at the substitutional site in ferromagnetic iron were derived from ab initio calculations of the electronic structure. The full-potential linearized augmented plane-wave technique for (Formula presented) supercells was used for a density functional with generalized-gradient corrections. The influence of lattice relaxation on the position of the nearest neighbor to the oversized impurities was calculated self-consistently. The values obtained for (Formula presented) are in most cases in excellent agreement with the experimental results, except for Rb and Sr. For the series Ag through Xe systematic calculations with different choices for the density functional and also a larger supercell (Formula presented) where the position of the second neighbors could be relaxed as well, gave only slightly different results. The calculated impurity-induced volume changes and magnetic moments account well for available experimental results from lattice constant data and magnetization measurements, respectively. © 2000 The American Physical Society.