Ab-initio calculations of the electronic structure of impurities and alloys of ferromagnetic transition metals

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Abstract

We review recent theoretical work on the electronic structure and the magnetic properties of ferromagnetic transition-metal alloys. All calculations are based on density-functional theory in the local-spin-density approximation. We report about calculations for dilute alloys using the KKR-Green's function method and for concentrated disordered alloys using the charge-self-consistent KKR-CPA method.

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      Simultaneously, the decrease of magnetic moment values in respect to the Fe matrix most probably results from the relatively high share of non-magnetic B atoms in the alloy, leading to the reduction of magnetic moments on Fe/Co atoms. The discussed above results of measurements for 5d impurities in the Fe matrix were initially theoretically predicted using the first-principles methods [35,36]. Returning to the results shown in Fig. 3, we further notice that the function of orbital moment dependence on the type of 5d impurity resembles the course of the sinus function with a minimum and maximum on the negative and positive side of the value range.

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