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Surface magnetism of Rh(001) from LDA+U calculations | | N. Stojic
; N. Binggeli
; M. Altarelli
; | | Date: |
6 Mar 2006 | | Subject: | Materials Science | | 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. | | Source: | arXiv, cond-mat/0603127 | | Services: | Forum | Review | PDF | Favorites | |
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