Electronic structure and magnetization of Fe–Co alloys and multilayers

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Abstract
The magnetic properties and electronic structure of bcc Fe–Co alloys and multilayers are investigated with the first-principles molecular cluster discrete variational method. The density of states and the contact interactions are obtained for the central atom of each cluster. Besides the local magnetic moment and the isomer shift the occupancies of 3d, 4s, and 4p shells are investigated when Co atoms are introduced in the immediate vicinity of iron sites. The calculations indicate a varying magnetic moment for Fe atoms and a constant value for Co atoms which is in agreement with experiments. For the superstructures, our results indicate a strong dependence of the local moment, contact field, and isomer shift for Fe atoms with the thick of iron layers. The internal field increases for thicker Fe layers while the local moment decreases which is also in accordance with experimental predictions.