Phys. Rev. Lett. 87, 216405 (2001) [4 pages]Importance of Correlation Effects on Magnetic Anisotropy in Fe and NiReceived 26 June 2000; revised 3 July 2001; published 6 November 2001 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 = 1.9eV, J = 1.2eV for Ni and U = 1.2eV, J = 0.8eV for Fe. Correlations modify the one-electron spectra which are now in better agreement with experiments. © 2001 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.87.216405
DOI:
10.1103/PhysRevLett.87.216405
PACS:
71.15.Mb, 71.15.Rf, 71.27.+a, 75.30.Gw
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