Calculation of the Electronic Structure and Magnetic Properties of Iron Microclusters

Abstract

Calculations of a spin-polarized electronic structure and magnetic moment of small iron clusters within the framework of the local spin-density approach and the model “atom in jellium” have been presented. It is shown that the occupation of localized d-states of atoms in iron clusters changes nonmonotonically depending on the atom position in relation to the cluster surface as well as on the cluster size. The nonmonotonic change of the electronic structure results in the nonmonotonic size dependence of iron cluster magnetic properties.