1ST-PRINCIPLES CALCULATIONS ON THE LOCAL MAGNETIC-PROPERTIES OF FACE-CENTERED-CUBIC DISORDERED FE-PD ALLOYS

Self-consistent-field electronic structure calculations were performed for embedded clusters representing r-CC disordered Fe-Pd alloys. The discrete variational method was employed in the framework of local-spi n-density theory. The hyperfine magnetic fields and the magnetic momen ts on several distinct Fe sites and Pd sites in the Fe-Pd alloys were derived from the calculations. The results for magnetic moments show t hat the Fe-Pd alloys are strong ferromagnets and that the Fe magnetic moment is almost independent of the number of Pd nearest neighbours, s lightly increasing with increasing number of Pd nearest neighbours, wh ile Pd atoms are strongly polarized. When a Pd atom is surrounded by s ix Fe and six Pd nearest neighbours, it has a maximum induced magnetic moment. The changes in hyperfine fields due to the variation in the n umber of Pd nearest neighbours are in good agreement with experiment.