Abstract
Theoretical studies on the magnetic properties of impurities in Fe–Co alloys have been carried out using a molecular-orbital approach within a gradient corrected density functional formalism. The defected alloy is modeled by a large cluster and the calculations on the ordered alloy are used to show that a cluster containing 67 atoms can provide quantitative information on the local magnetic moment. It is found that although bulk Al, V, and Ru are nonmagnetic, all the impurities carry finite moments. While Al and V impurities couple antiferromagnetically, Ru impurities couple ferromagnetically to the host sites. It is shown that the observed composition dependence of the rate of increase of magnetic moment of FexCo1−x alloys upon addition of Mn impurities is due to the change in the magnetic moment of Mn impurities with composition. The reasons for this change and the possibility of stabilizing a higher Mn moment at all concentrations are discussed.
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