Abstract
The magnetic anisotropy energy of NinyCus100d is calculated in terms of the spin-polarized fully relativistic Korringa-Kohn-Rostoker method including surface relaxation by using 2D structure constants originally described for low-energy electron diffraction calculations. Investigating different relaxations, an explanation for the reorientation transition from in-plane to perpendicular can be given. For a relaxation of 25.5% (cya 0.945) this reorientation occurs at about seven layers of Ni and yields second order terms to the magnetic anisotropy energy that are in excellent agreement with experiment. [S0031-9007(98)08322-7]
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