Importance of correlation effects on magnetic anisotropy in Fe and Ni.

نویسندگان

  • I Yang
  • S Y Savrasov
  • G Kotliar
چکیده

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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عنوان ژورنال:
  • Physical review letters

دوره 87 21  شماره 

صفحات  -

تاریخ انتشار 2001