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Importance of correlation effects on magnetic anisotropy in Fe and Ni
I Yang1, S Y Savrasov, G Kotliar
1Department of Physics and Astronomy and Center for Condensed Matter Theory, Rutgers University, Piscataway, New Jersey 08854, USA.
Abstract:
We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and noncollinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence to dynamical mean-field theory in the static limit is emphasized. Both experimental magnitude of magnetic anisotropy energy and direction of magnetization are predicted correctly near U = 1.9 eV, J = 1.2 eV for Ni and U = 1.2 eV, J = 0.8 eV for Fe. Correlations modify the one-electron spectra which are now in better agreement with experiments.
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