Publications in Scientific Journals:

R. Hammerling, J. Zabloudil, S. Gallego:
"On the reorientation transition in Cu(100)/Nin/H ";
Phil. Mag., 83 (2003), 27; 3159 - 3168.

English abstract:
Using the results of a previous study in terms of the scalar-relativistic fullpotential linearized augmented-plane-wave method, the fullly relativistic screened Korringa-Kohn-Rostoker approach is applied in order to describe the shift in the critical thickness for the so-called inverse reorientation transition from in plane to perpendicular in Ni films on Cu(100) upon loading with H. It is argued that, on average, by loading with H the interlayer distances in the Ni films would have to be reduced by about 3% or, expressed in absolute distances by about 0.05 Å, compared with the bare systems, to cause the critical thickness to decrease from about 10 monolayers (ML) for the bare systems to about 8 ML for completely H-covered Ni films. Calculations with statistically partial coverages with H and for a complete diffusion of H in the first Ni layer convincingly support this view.

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