We present extensive first principles density functional theory (DFT)
calculations dedicated to analyze the magnetic and electronic properties of
small Vn clusters (n = 1, 2, 3, 4, 5, 6) embedded in a Cu fcc matrix. We consider
different cluster structures such as: (i) a single V impurity, (ii) several V2
dimers having different interatomic distance and varying local atomic
environment, (iii) V3 and (iv) V4 clusters for which we assume compact as well
as 2- and 1-dimensional atomic configurations and finally, in the case of the
(v) V5 and (vi) V6 structures we consider a square pyramid and a square
bipyramid together with linear arrays, respectively. In all cases, the V atoms
are embedded as substitutional impurities in the Cu network. In general, and
as in the free standing case, we have found that the V clusters tend to form
compact atomic arrays within the cooper matrix. Our calculated non
spin-polarized density of states at the V sites shows a complex peaked
structure around the Fermi level that strongly changes as a function of both
the interatomic distance and local atomic environment, a result that
anticipates a non trivial magnetic behavior. In fact, our DFT calculations
reveal, in each one of our clusters systems, the existence of different
magnetic solutions (ferromagnetic, ferrimagnetic, and antiferromagnetic) with
very small energy differences among them, a result that could lead to the
existence of complex finite-temperature magnetic properties. Finally, we
compare our results with recent experimental measurements.
Interatomic Distance Versus Dimer Versus Atom Versus Cluster Substitutional Impurity
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