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.
Surface magnetism of Rh(001) from LDA+U calculations
2006
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
