MOTT-HUBBARD CONDITION FOR ELECTRON LOCALIZATION IN THE HARTREE-FOCK BAND THEORY

The relative stabilities of the delocalized and the localized states of a half-filled band were examined in terms of the Hartree-Fock band theory. The electron localization condition thus obtained is very similar to that derived by Hubbard considering the dynamics of electrons in a narrow band. The relative stability problem of the delocalized vs the localized state in a crystalline chain was also compared with that of the low-spin vs the high-spin state in a weakly interacting metal dimer complex. © 1979 American Institute of Physics.