Energetics of 3d thin film on Cu(001): CuNi surface alloy

Abstract We study the energetics and magnetism for 3d transition-metal (TM) thin film on Cu(0 0 1) by a detailed ab initio calculations. For 1-ML 3d TM on the Cu(0 0 1) substrate, we find the interaction between Ni and Cu atoms at the interface shows attraction, while the Fe–Cu interaction shows repulsion. At a coverage of 0.5 Ni ML, we find that an ordered ferromagnetic (2×2) surface alloy is not formed. For the 1–2-ML Ni films on Cu we demonstrate the energetically favorable structure in the case of several surface alloy including the coverage of 0.5 ML in (or below) the surface layer. Our ab initio results for the energetics of surface alloying are in agreement with LEED experiment.