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

The magnetization change of iron by foreign atoms was investigated in ab in itio calculations for the impurity elements Rb to Xe. using the full-potent ial linearized augmented plane waves method with Fe15X supercells. Unit cel l volumes and lattice relaxation around the oversized impurities were calcu lated self-consistently. Available magnetization measurements for alloys ar e well reproduced, with the exception of Pd and Ag, where sputtering was us ed for sample preparation. The calculations allow to separate various contr ibutions to the effective impurity moment. (C) 2001 Published by Elsevier S cience B.V.