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

Details Surface magnetism of Rh(001) from LDA+U calculations Surface magnetism of Rh(001) from LDA+U calculations

2006-03-06

arxiv.org/abs/cond-mat/0603127v1

Physics

Condensed Matter

Materials Science

4 pages, 2 figures Accepted as Rap. Comm. Phys. Rev. B

Scientific paper

10.1103/PhysRevB.73.100405

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.

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