Calculation of magnetic impurities in a nonmagnetic host: Fe in Au

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Abstract
The fully relativistic spin-polarized embedded-cluster method is discussed for magnetic impurities in nonmagnetic host metals. We apply the method to the calculation of the density of states and the magnetic energy of the cases of a single Fe impurity in Au, and of a pair of Fe atoms located within a first-neighbor shell cluster in Au. In addition to allowing for different distances between the two Fe impurities, we also allow for different spin orientations, with respect to the lattice symmetry of the host. We have also analyzed the spin polarization induced on a central Au site by the Fe atom(s). Thus, we have shown that the method is appropriate to obtain effective spin Hamiltonians for local moment systems, which contain local anisotropy terms and anisotropic exchange interactions.