Correlation Effects on Magnetic Anisotropy in Fe and Ni

Details Correlation Effects on Magnetic Anisotropy in Fe and Ni Correlation Effects on Magnetic Anisotropy in Fe and Ni

2002-09-04

arxiv.org/abs/cond-mat/0209073v1

Physics

Condensed Matter

Materials Science

16 pages, 13 figures

Scientific paper

We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence to dynamical mean-field theory in the static limit is derived. The effects of strong correlations are studied along several paths in $(U,J)$ parameter space. Both experimental magnitude of MAE 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. The modified one-electron spectra by strong correlations are emphasized in conjunction with magnetic anisotropy.

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