Physical review. B, Condensed matter · 1994 · 71 citations · 15 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsElectronic MaterialsPhysical ChemistryAb Initio MethodsElectronic Band StructureExchange InteractionsStrongly Correlated Electron SystemsEnergy Band GapHopping TransportSuperexchange Mechanism
A full three-band model for the ${\mathrm{CuO}}_{2}$ plane with inclusion of all essential interactions---Cu-O and O-O hopping, repulsion at the copper and oxygen and between them---is considered. A general procedure of the low-energy reduction of the primary Hamiltonian to the Hamiltonian of the generalized t-t'-J model is developed. An important role of the direct O-O hopping is discussed. Parameters of the effective low-energy model (the hopping integral, the band position, and the superexchange constant J) are calculated. An analysis of the obtained data shows that the experimental value of J fixes the charge-transfer energy \ensuremath{\Delta}=(${\mathrm{\ensuremath{\epsilon}}}_{\mathit{p}}$-${\mathrm{\ensuremath{\epsilon}}}_{\mathit{d}}$) in a narrow region of energies.
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