An exact solution for a two-site crystal model, the smallest body-centered-cubic crystal, is presented for cobalt, iron, and the virtual-crystal iron-cobalt alloy. The model consists of five d-like orbitals per site per spin, with interatomic hopping terms and an on-site Coulomb interaction of the fullest generality allowed by atomic symmetry. The ground-state spin polarization per atom is found to begin at 2 for cobalt, rise to 2.5 for the iron-cobalt alloy, and drop back down to 2 for iron. This behavior, which mimics the peak in the Slater-Pauling magnetization curve for this system, is dominated by one-electron properties rather than the Coulomb interaction. The many-body energy-level spectra and intracluster charge and spin fluctuations are also computed.
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Sowa et al. (1988) studied this question.
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