Mpl. Sancho et al., ELECTRONIC-STRUCTURE AND FERMI-SURFACE OF THE 2-DIMENSIONAL 3-BAND HUBBARD-MODEL IN DOPED CUPRATES, Physical review. B, Condensed matter, 52(9), 1995, pp. 6920-6928
The electronic structure of the high-T-c copper oxides is calculated b
y means of an extended two-dimensional three-band Hubbard model in the
unrestricted Hartree-Fock approximation. The influence of the couplin
g parameters on the obtained bands, as well as their doping dependence
are investigated especially at the Fermi surface. Results are discuss
ed in the light of recent experimental data for the cuprate Fermi surf
aces. A comparative analysis of these conflicting data on the basis of
our results sheds some light on the interpretation of the measured ba
nd structures. The direct oxygen-oxygen hopping interaction is found t
o be essential in fitting experimental results, suggesting that, in th
e doped regime, the oxygen band plays a key role at least in the near-
Ep region. Antiferromagnetic correlations among copper atoms turn out
as well to be crucial. The results agree remarkably well with previous
local-density calculations and with spectroscopic measurements.