Correlation Effects on Magnetic Anisotropy in Fe and Ni

I. Yang; S. Y. Savrasov; G. Kotliar

paper

Correlation Effects on Magnetic Anisotropy in Fe and Ni

arXiv:cond-mat/0209073

Abstract

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 $U = 1.9 e V$ , $J = 1.2 e V$ for Ni and $U = 1.2 e V$ , $J = 0.8 e V$ for Fe. The modified one-electron spectra by strong correlations are emphasized in conjunction with magnetic anisotropy.

16 pages, 13 figures