Calculated properties of surface and subsurface nickel monolayers on copper

Surface energies and magnetic properties of Cu(100), (110) and (111) surfaces with an epitaxial Ni monolayer have been studied by means of the first-principles Green's function technique. Varying the position of the Ni monolayer in the Cu(100) surface we have found that Ni tends to stay in the second surface layer. For the (110) and (111) surfaces it prefers to move into deeper layers remaining, however, in the neighborhood of the surface. The magnetization of the Ni monolayer is found to depend strongly on the surface orientation. Ni is magnetic if deposited on the top of Cu(100) and (110) surfaces but it is nonmagnetic on the top of Cu(lll). In subsurface layers Ni monolayer is found to be nonmagnetic for all orientations. The reasons for orientation dependence of the magnetization are discussed. (C) 1999 Elsevier Science B.V. All rights reserved.