Abstract
We present a first principles formulation that allows the derivation of parameters of a classical spin-model. In particular, relativistic effects are included, inducing tensorial exchange interactions and on-site anisotropy. Three applications of the method are shown: (i) by using a mean field treatment of the spin-model we calculate the temperature dependence of the magnetic anisotropy energy of a Co3Cu(001) film; (ii) in terms of Monte Carlo simulations for an Fe2/W(110) film we demonstrate the sensitivity of the magnetic ground state to the layer relaxations; and (iii) we also investigate the magnetic ground state of an equilateral Cr trimer on top of a Au(111) surface. These examples clearly highlight the importance of the anisotropic exchange couplings and of the Dzyaloshinsky-Moriya interactions in studying and understanding the magnetism of nanostructures.
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