Magnetization changes induced by 4d/5sp impurities in iron

Abstract The magnetization change of iron by foreign atoms was investigated in ab initio calculations for the impurity elements Rb to Xe, using the full-potential linearized augmented plane waves method with Fe 15 X supercells. Unit cell volumes and lattice relaxation around the oversized impurities were calculated self-consistently. Available magnetization measurements for alloys are well reproduced, with the exception of Pd and Ag, where sputtering was used for sample preparation. The calculations allow to separate various contributions to the effective impurity moment.