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Importance of correlation effects on magnetic anisotropy in Fe and Ni.

Authors :
Yang I
Savrasov SY
Kotliar G
Source :
Physical review letters [Phys Rev Lett] 2001 Nov 19; Vol. 87 (21), pp. 216405. Date of Electronic Publication: 2001 Nov 06.
Publication Year :
2001

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.

Details

Language :
English
ISSN :
0031-9007
Volume :
87
Issue :
21
Database :
MEDLINE
Journal :
Physical review letters
Publication Type :
Academic Journal
Accession number :
11736359
Full Text :
https://doi.org/10.1103/PhysRevLett.87.216405