Calculated sp-electron and spd-hybridization effects on the magnetic properties of small FeN clusters

The ground-state magnetic properties and related electronic properties of small FeN clusters are calculated by using an spd-band model Hamiltonian in the unrestricted Hartree-Fock approximation. Results are given for the average magnetic moment per atom μ̄N, the spin-polarized charge distribution within the cluster, and the sp and d electronic density of states. The calculated μ̄N (N≤15) are larger than the bulk value μb=2.21μB. Small local sp magnetic moments are obtained, which in most cases are opposite to the dominant d magnetic moments (μsp-0.1μB, μd 2.5-2.9μB). The role of sp electrons and spd hybridization is discussed particularly, by comparison with previous d-band model calculations. The main quantitative effect obtained by including the sp electrons in the self-consistent calculations is a reduction of about 10%25 of the value of μ̄N. © 1993 The American Physical Society.

VIVO