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O(N) Multiple Scattering Method for Relativistic and Spin Polarized Systems

Published online by Cambridge University Press:  10 February 2011

S. V. Beiden,
G. Y. Guo,
W. M. Temmerman,
Z. Szotek,
G. A. Gehring,
Yang Wang,
G. M. Stocks,
D. M. C. Nicholson,
W. A. Shelton and
H. Ebert
S. V. Beiden
Affiliation:
Department of Physics, University of Sheffield, Sheffield, U.K.
G. Y. Guo
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
W. M. Temmerman
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
Z. Szotek
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
G. A. Gehring
Affiliation:
Department of Physics, University of Sheffield, Sheffield, U.K.
Yang Wang
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
G. M. Stocks
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
D. M. C. Nicholson
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
W. A. Shelton
Affiliation:
Oak Ridge National Laboratory, Oak Ridge, TN 37831
H. Ebert
Affiliation:
Institute for Physical Chemistry, University of Miinchen, Theresienslr. 37, D-80333 München, Germany
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Abstract

We have implemented the fully relativistic and spin-polarized extension of the O(N) real space locally self-consistent multiple scattering formalism [1]. Here we present preliminary results for the spin and orbital magnetic moments and magneto-crystalline anisotropy in iron metal. The spin and orbital moments are in good agreement with the results of conventional electronic structure methods. In addition we present preliminary results for the magnetocrystalline anisotropy obtained in the frozen potential approximation.

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References

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