A study was made of the structural stability and magnetic properties for 3d transition-metal thin films on Cu(100) by using a detailed ab initio calculation. The diffusion of Ni atoms into the bulk was energetically more favorable than the formation of clusters at the surface. For a 1 to 3ML thick CuNi surface alloy on Cu, it was demonstrated that the sub-surface formation of 1ML, 2ML or 3ML-thick Ni films below a Cu cap layer was a more energetically favorable structure. The results of the energetics of surface alloying were in good agreement with low-energy electron diffraction experiments and other theoretical results.

Investigation of the Interfacial Interdiffusion and Magnetic Properties of Nin/Cu(100). B.S.Kang, S.K.Oh, J.S.Chung, K.S.Sohn: Physica B, 2002, 324[1-4], 279-85