Abstract
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.
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