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Phys. Rev. B 37, 5603–5605 (1988)

Electronic structure and magnetic properties of 3d impurities in antiferromagnetic metals

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V. P. Antropov and V. I. Anisimov
Institute of Metal Physics, Sverdlovsk GSP-170, Union of Soviet Socialist Republics

A. I. Liechtenstein
Institute of Chemistry, Sverdlovsk GSP-145, Union of Soviet Socialist Republics

A. V. Postnikov
Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-7000 Stuttgart 80, Federal Republic of Germany

Received 5 August 1987; published in the issue dated 1 April 1988

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.

© 1988 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.37.5603
DOI:
10.1103/PhysRevB.37.5603
PACS:
61.70.-r