Magnetic behavior of clusters $\mathsf{Fe_{1}/V_{N}}$ $\mathsf{(N \leq 144)}$ embedded in a Fe matrix

Abstract

The magnetic properties of clusters Fe1/V N (\(N \leq 144\)) 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 \(\mu(i)\) and the densities of electronic states \(\rho_{i}(\varepsilon)\) are obtained at various atoms i of clusters and of the surrounding matrix. The Fe atoms couple antiferromagnetically with the V atoms. In most cases the Fe moments close to the V atoms are reduced, [e.g., \(\mu(6) = 1.82\mu_{B}\) in Fe1/V50]. The magnetic order into the clusters is not well defined, in some cases the magnetic order in the V atoms is antiferromagnetic, in another cases the magnetic order is ferromagnetic and in other cases the both magnetic arrangements coexist.