Investigation of the interfacial interdiffusion and magnetic properties of Nin/Cu(1 0 0)

We study the structural stability and magnetic properties for 3d transition-metal thin films on Cu(100) by a detailed ab initio calculation. The diffusion of Ni atoms into the bulk is energetically more favorable than the formation of cluster at the surface. For the 1-3 monolayer (ML) thick CuNi surface alloy on Cu, we demonstrate that the subsurface formation of 1-ML, 2-ML, or 3-ML thick Ni films below a Cu cap layer is energetically a more favorable structure. Our result of the energetics of surface alloying is in good agreement with the recent LEED experiment and other theoretical results