Influence of gradient corrections to the local-density-approximation on the calculation of hyperfine fields in ferromagnetic Fe, Co, and Ni

Marco Battocletti, H. Ebert, and H. Akai
Phys. Rev. B 53, 9776 – Published 15 April 1996
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Abstract

Results of hyperfine field calculations for ferromagnetic bcc Fe, fcc Co, and fcc Ni based on the scalar relativistic Korringa-Kohn-Rostoker Green’s-function formalism and using various parametrizations for the exchange-correlation energy and the corresponding potential are presented. Especially the influence of gradient corrections on the electronic structure in the nucleus-near region is investigated. The resulting exchange potentials using these generalized gradient approximations (GGA) lead to the necessity to introduce a finite nucleus model instead of a point nucleus. This procedure removes the divergencies inherent in the general expression for the exchange potential of the GGA’s as the radius r approaches 0. However, it has only little impact on the hyperfine fields, although pronounced changes in the charge densities in the nucleus-near region are observed. While the hyperfine fields calculated with one of the GGA’s are in general higher than those for the local parametrizations, they are still 16–24% too low compared with experiment. © 1996 The American Physical Society.

  • Received 12 June 1995

DOI:https://doi.org/10.1103/PhysRevB.53.9776

©1996 American Physical Society

Authors & Affiliations

Marco Battocletti and H. Ebert

  • Institute for Physical Chemistry, University of Munich, Theresienstr. 37, D-80333, Germany

H. Akai

  • Department of Physics, Faculty of Science, Osaka University, 1-16 Machikaneyama, Toyonaka 560, Japan

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Vol. 53, Iss. 15 — 15 April 1996

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