Ni overlayer on a Cu{100} substrate: Magnetism and surface states

Abstract

Self-consistent local-orbital (SCLO) calculations were performed for a $p(1\ifmmode\times\else\texttimes\fi{}1)$ monolayer of Ni on a three-layer Cu{100} substrate. The magnetic moment of the supported monolayer was found to be $0.24{\ensuremath{\mu}}_{B}$, compared with the value $0.98{\ensuremath{\mu}}_{B}$ obtained for the free monolayer. Factors which suppress the magnetism include hybridization of Ni and Cu orbitals, and surface $\mathrm{sp}\ensuremath{-}d$ charge transfer. Energy bands computed for the Ni/Cu sandwich include surface-state bands which closely resemble those obtained earlier for the free Ni monolayer, except for their much smaller exchange splittings.