Orientation effects on the magnetic properties of a pair Cr6 and V6 atomic clusters embedded in bulk Fe

The magnetic and electronic properties of a pair Cr6 and V6 atomic clusters embedded in bulk Fe are determined by using a realistic spd-band Hubbard-like model. The spin density distribution is calculated self-consistently in the unrestricted Hartree-Fock approximation. The local magnetic moments μ(i) and the density of electronic states ρi(ε) are obtained at various atoms i of the cluster and of the surrounding Fe matrix. We consider two different orientations between the clusters, or better still the axis of symmetry of the clusters: collinear (C) and non-collinear (NC). For all the cases studied the interface magnetic coupling between cluster and matrix moments is antiparallel. The Fe moments close to the cluster are slighty reduced, and the μ(i) of Cr and V atoms at the interface are often much larger than the Cr bulk moments (e.g. μ(i) = -1.39μB for Cr6 in Fe in both orientations). We compare the results with the corresponding results for just one Cr6 and V6 atomic cluster embedded in bulk Fe.

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