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First-principles study of magnetism, structure and chemical order in small FeRh alloy clusters

The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation between structure, chemical order, and magnetic behavior is analyzed as a function of size and composition. For $N = m+n \leq 6$ a thorough sampling of all cluster topologies has been performed, while for N = 7 and 8 only a few representative topologies are considered. In all cases the entire concentration range is systematically investigated. All the clusters show ferromagnetic-like order in the optimized structures. As a result, the average magnetic moment per atom $\barμ_N$ increases monotonously, which is almost linear over a wide range of concentration with Fe content. A remarkable enhancement of the local Fe moments beyond 3 $μ_B$ is observed as result of Rh doping. This is a consequence of the increase in the number of Fe $d$ holes, due to charge transfer from Fe to Rh, combined with the extremely reduced local coordination. The Rh local moments, which are important already in the pure clusters ($N\le 8$) are not significantly enhanced by Fe doping. However, the overall stability of magnetism, as measured by the energy gained upon spin polarization, increases when Rh is replaced by Fe. The composition dependence of the electronic structure and the influence of spin-orbit interactions on the cluster stability are discussed.