Real-space approach to the calculation of magnetocrystalline anisotropy in metals

S. V. Beiden, W. M. Temmerman, Z. Szotek, G. A. Gehring, G. M. Stocks, Yang Wang, D. M. C. Nicholson, W. A. Shelton, and H. Ebert
Phys. Rev. B 57, 14247 – Published 1 June 1998
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Abstract

We have implemented the fully relativistic and spin-polarized extension of the locally self-consistent multiple-scattering method. We have calculated the spin and orbital magnetic moments and magnetocrystalline anisotropy energy of Fe, Ni, and Co in the face-centered-cubic (fcc) and hexagonal-close-packed (hcp) crystal structures. We have obtained fast convergence of these quantities in real space. Moreover, these results compare favorably with the results of conventional k-space methods.

  • Received 3 November 1997

DOI:https://doi.org/10.1103/PhysRevB.57.14247

©1998 American Physical Society

Authors & Affiliations

S. V. Beiden

  • Department of Physics, University of Sheffield, Sheffield, United Kingdom

W. M. Temmerman and Z. Szotek

  • Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom

G. A. Gehring

  • Department of Physics, University of Sheffield, Sheffield, United Kingdom

G. M. Stocks, Yang Wang, D. M. C. Nicholson, and W. A. Shelton

  • Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831

H. Ebert

  • Institute for Physical Chemistry, University of München, Theresienstrasse 37, D-80333 München, Germany

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Issue

Vol. 57, Iss. 22 — 1 June 1998

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