Hyperfine fields and local structure at 4d and 5sp impurities in bcc iron

The magnetic hyperfine fields B-hf for the 4d and 5sp elements Rb through X e at the substitutional site in ferromagnetic iron were derived from scalar -relativistic ab-initio FLAPW calculations for Fe15X supercells with a grad ient-corrected density functional. Lattice relaxation and volume expansion were calculated self-consistently. The B-hf values for all cases except Rb and Sr are in excellent agreement with the experimental results.