Ab initio study of the energetic, structural, electronic and magnetic properties of 4d transition metal (M = Ru, Rh, Pd, Ag) on Ni(100) surface

Density functional theory (DFT) calculations are performed to calculate the energetic structural, electronic and magnetic properties of M/Ni(100) where M = Ru, Rh, Pd and Ag with 0.25, 0.50 and 1.00 monolayer (ML) coverages. The calculations find that Ru, Rh and Pd possess magnetic moment and increase the magnetization properties of Ni topmost surface atoms at 0.25 and 0.50 ML coverage. The adsorption of M reduces the magnetic moment of Ni substrate at 1.0 ML coverage. Adsorption of Ag has no significant effect on the magnetic moment of Ag and decreases the magnetization of Ni surface. Friedel-like oscillation is found for Ni subsurface layers at Pd/Ni(100) system consequently with a small negative magnetic moment for Pd atoms layer. The charge transfer between M and Ni and the hybridization between 3d Ni and 4d M band are responsible for the change in the magnetic moment.