Structural, electronic and magnetic properties of small FemVn (m + n≤ 6) clusters: First-principles calculation.

In this paper, the structural, electronic and magnetic properties of small Fe m V n (m+n ≤ 6) clusters have been investigated systematically within the framework of the generalized gradient approximation density-functional theory. The results indicate that the low lying isomers of Fe m V n alloy clusters all present the classical closely packed geometries with different chemical order when m + n > 4; the ground state structures prefer to form the Fe–V as much as possible in small proportion V doping. The binding energy of Fe m V n clusters always increases with the successive V substitution. The V atom mono-doped and bi-doped make the magnetism of Fe n clusters decrease 7  μ B , respectively. With V atom doping increasing, the magnetism presents an overall decreased tendency. The magnetic order bewteen Fe and V atoms undergoes a transition from antiferromagnetic coupling in Fe-rich clusters to the coexistence of antiferromagnetic and ferromagnetic couplings in V-rich clusters, and the atom net charge usually transfer from V to Fe atom in Fe m V n alloy clusters. [ABSTRACT FROM AUTHOR]