Hyperfine Fields and Local Structure at 4d and 5sp Impurities in bcc Iron.

The magnetic hyperfine fields B_hf for the 4 d and 5 sp elements Rb through Xe at the substitutional site in ferromagnetic iron were derived from scalar-relativistic ab-initio FLAPW calculations for Fe₁₅X supercells with a gradient-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. [ABSTRACT FROM AUTHOR]