| Literature DB >> 11736359 |
I Yang1, S Y Savrasov, G Kotliar.
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.Entities:
Year: 2001 PMID: 11736359 DOI: 10.1103/PhysRevLett.87.216405
Source DB: PubMed Journal: Phys Rev Lett ISSN: 0031-9007 Impact factor: 9.161