Magnetic Anisotropy Of A Dy Atom On A Graphene/Cu(111) Surface

The electronic structure and magnetism of individual Dy atoms adsorbed on the graphene/Cu(111) surface is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model (DFT + U + HIA). We find that the results of the DFT + U + HIA depend on the choice of the double-counting term. For fully localized limit, the divalent Dy2+ adatom is found, with the total magnetic moment of 9.71 mu(B). The spin and orbital magnetic moments are evaluated, and compared with the x-ray magnetic circular dichroism data. The calculated positive magnetic anisotropy energy determines the out-of-plane orientation of the Dy adatom magnetic moment, in agreement with available experimental data.