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

Abstract

In this paper, the structural, electronic and magnetic properties of small Fe[Formula: see text]V[Formula: see text] (m+n [Formula: see text] 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[Formula: see text]V[Formula: see text] alloy clusters all present the classical closely packed geometries with different chemical order when m + n [Formula: see text] 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[Formula: see text]V[Formula: see text] clusters always increases with the successive V substitution. The V atom mono-doped and bi-doped make the magnetism of Fe[Formula: see text] clusters decrease 7 [Formula: see text], 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[Formula: see text]V[Formula: see text] alloy clusters.