We have obtained a phase diagram of the α→γ transition (moment formation) as a function of the U and J Kanamori Hubbard parameters. Overlap and hybridization terms are obtained by a tight-binding fit to first-principles band calculations. At the one-electron level we obtain no fundamental change in the interaction energies in going through the α→γ transition region. This is the first model to obtain self-consistent values for the Hubbard parameters in the solid state and they are in reasonable agreement with the experimentally derived values.

• Received 25 February 1992

DOI:https://doi.org/10.1103/PhysRevLett.68.2652