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ABSTRACT: Ni/Cu(001) is known as a unique system showing the spin-reorientation transition from an in-plane to out-of-plane magnetization direction when the Ni-overlayer thickness is increased. We investigate different relaxed multilayer structures with a hydrogen adlayer using the full-potential linearized augmented plane-wave method. The relaxed geometries, determined by total energy and atomic force calculations, show that H-monolayer strongly influences the interlayer distance between the Ni-surface and sub-surface layers yielding the outward relaxation of Ni-layer at H/Ni interface. Furthermore, large decrease of local magnetic moments at the top surface area is found for the surface covered by H. The magneto-crystalline anisotropy energies calculated for fully relaxed H/Ni-films. The spin-reorientation transition critical thickness of 4 ML is found in good quantitative agreement with the experiment. Comment: 4 pages, 4 figures, presented at the IX-Symposium on Surface Physics, Trest Castle, Czech Republic, September 2-6, 2002
02/2003;
