Surface magnetism of Rh(001) from LDA+U calculations (Articolo in rivista)

Type
Label
  • Surface magnetism of Rh(001) from LDA+U calculations (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • Stojic, N; Binggeli, N; Altarelli, M (2006)
    Surface magnetism of Rh(001) from LDA+U calculations
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Stojic, N; Binggeli, N; Altarelli, M (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 73 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy; INFM, Democritos Natl Simulat Ctr, I-34014 Trieste, Italy; DESY, European XFEL Project Team, D-22607 Hamburg, Germany (literal)
Titolo
  • Surface magnetism of Rh(001) from LDA+U calculations (literal)
Abstract
  • We report calculations indicating the presence of a surface magnetic moment for Rh(001), motivated by the detection of a finite moment by magnetic linear dichroism experiments. We show that, while the density functional with the local density or generalized gradient approximations (GGA) for exchange and correlation yields a nonmagnetic ground state, the application of the GGA plus on-site Coulomb interaction U method predicts surface magnetism, thus offering a solution to the long-standing discrepancy between experiment and theory. The calculated moment on the outermost Rh atom increases with the strength of the effective on-site parameter U-eff=U-J, for U-eff >= 1.2 eV, and is as large as 1.24 mu(B) for U-eff=2.5 eV. (literal)
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