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=1.9eV, J=1.2eV for Ni and U=1.2eV, J=0.8eV for Fe. The modified one-electron spectra by strong correlations are emphasized in conjunction with magnetic anisotropy.
@article{arxiv.cond-mat/0209073,
title = {Correlation Effects on Magnetic Anisotropy in Fe and Ni},
author = {I. Yang and S. Y. Savrasov and G. Kotliar},
journal= {arXiv preprint arXiv:cond-mat/0209073},
year = {2007}
}