Abstract
The ground-state magnetic properties and related electronic properties of small 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 μ, the spin-polarized charge distribution within the cluster, and the sp and d electronic density of states. The calculated μ (N≤15) are larger than the bulk value =2.21. Small local sp magnetic moments are obtained, which in most cases are opposite to the dominant d magnetic moments (≃-0.1, ≃2.5–2.9). 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% of the value of μ.
- Received 29 July 1992
DOI:https://doi.org/10.1103/PhysRevB.47.4742
©1993 American Physical Society