1. Surfavce Magnetism of Rh(001) from LDA+U calculations
- Author
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M. Altarelli, N. Stojić, and Nadia Binggeli
- Subjects
Physics ,Surface (mathematics) ,Condensed Matter - Materials Science ,Condensed matter physics ,Magnetic moment ,RH(100) SURFACE ,Magnetism ,4D CLUSTERS ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,Condensed Matter Physics ,Linear dichroism ,Electronic, Optical and Magnetic Materials ,ELECTRONIC-STRUCTURE ,FERROMAGNETISM ,Generalized gradient ,Atom ,Coulomb ,ddc:530 ,RH ,Ground state - 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 (LDA and GGA) for exchange and correlation yields a non-magnetic 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 Ueff=U-J, for Ueff>=1.2 eV, and is as large as 1.24 mu_B for Ueff=2.5 eV., 4 pages, 2 figures Accepted as Rap. Comm. Phys. Rev. B
- Published
- 2006
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