Magnetism and electronic structures of Ni/Cu3Au(001)

Abstract We have performed first-principles electronic structures calculations for a Ni overlayer on Cu3Au(0 0 1) substrate with Cu termination by using the all-electron full-potential linearized augmented plane wave method, with the generalized gradient approximation. Ni/Cu(0 0 1) system with the same lattice constant of Cu3Au(0 0 1) has also been calculated for comparison. It is interesting that calculated magnetic moments of Ni on Cu3Au(0 0 1) substrate depend on their sites. The magnetic moment of Ni on Cu site is calculated to be 0.62 μ B , which is the same value as that of the Ni on Cu(0 0 1) substrate, while that of the Ni on Au site is reduced to 0.57 μ B . The calculated layer-projected densities of states reveal that the difference in magnetic moments depends delicately on subsurface atoms and the subsurface atoms affect the detailed electronic structures near the Fermi level of Ni overlayers.