Montejano-Carrizales J M, Alvarado-Leyva P G, Sosa-Hernandez E M
Instituto de Fisica "Manuel Sandoval Vallarta, Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000 San Luis Potosí, S.L.P, México.
J Nanosci Nanotechnol. 2008 Dec;8(12):6593-7.
The magnetic properties of a pair V4 atomic clusters embedded in bulk Fe are determined by using a realistic spd-band Hubbard-like model. The spin density distribution is calculated self-consistenly in the unrestricted Hartree-Fock approximation. The local magnetic moments mu(i) are obtained at various atoms i of the cluster and of the surrounding Fe matrix. We consider two different geometrical arrangements for V clusters, collinear (C) and non-collinear (NC). In all the cases studied the magnetic coupling in the interface cluster-matrix is antiferromagnetic, and the ferromagnetic order of the matrix is not broken by the presence of the V atoms, although the local magnetic moments of Fe atoms at the interface cluster-matrix, are reduced respect to Fe bulk magnetization (2.22 microB) about 8%-20%. We compare the results with those of just one V4 atomic cluster embedded in bulk Fe.
通过使用一个逼真的spd带Hubbard类模型来确定嵌入体心铁中的一对V4原子团簇的磁性。在无限制Hartree-Fock近似下自洽计算自旋密度分布。在团簇和周围铁基体的各个原子i处获得局域磁矩μ(i)。我们考虑V团簇的两种不同几何排列，共线（C）和非共线（NC）。在所研究的所有情况下，界面团簇-基体中的磁耦合是反铁磁性的，并且基体的铁磁序不会因V原子的存在而被破坏，尽管界面团簇-基体处铁原子的局域磁矩相对于铁体磁化强度（2.22 μB）降低了约8% - 20%。我们将结果与仅一个嵌入体心铁中的V4原子团簇的结果进行比较。
