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Phys. Rev. B 40, 8203–8212 (1989)

[Issue 12 – 15 October 1989 ]

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Electronic structure and magnetic properties of dilute Fe alloys with transition-metal impurities

B. Drittler, N. Stefanou, S. Blügel, R. Zeller, and P. H. Dederichs
Institut für Festkörperforschung der Kernforschungsanlage Jülich, Postfach 1913, D-5170 Jülich, Federal Republic of Germany
Received 23 February 1989

We present ab initio calculations for dilute Fe alloys with 3d and 4d elements. The calculations are based on local-density approximation of density-functional theory and employ the Korringa-Kohn-Rostoker Green's-function method. Results are given for the densities of states, the local moments, and the magnetization oscillations around the impurities. A detailed comparison is made with measurements of the electronic specific heat, with neutron-scattering results for the moments of the impurity and the neighboring host atoms, and with magnetization measurements. Contrary to the case of Co and Ni alloys, the majority-spin band contributes most to the screening in the Fe alloys. This arises from the fact that the Fermi energy falls into the minimum of the minority-spin density of states. The results are in qualitative agreement with a proposed pseudogap theory and naturally explain why Fe alloys show such a complicated magnetic behavior.

©1989 The American Physical Society

URL: http://link.aps.org/abstract/PRB/v40/p8203
DOI: 10.1103/PhysRevB.40.8203
PACS: 75.50.Bb, 71.55.Dp, 71.20.Cf, 65.40.Em

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