Electronic structure and magnetic properties of3dimpurities in antiferromagnetic metals

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Abstract
The electronic structure of substitutional 3d impurities (from V to Ni) in B2 phases of antiferromagnetic Cr and Mn has been calculated by the linear-muffin-tin-orbital Green’s-function method. Self-consistent values of local magnetic moments and corresponding effective exchange parameters are found. The magnetic moment of the Fe impurity is parallel to that of the substituted atom in the case of a Cr host and antiparallel in the case of a Mn host. For pure Mn, both simple antiferromagnetic and ‘‘reversed-spin’’ configurations are found unstable with respect to small spin deviations.