Abstract
We exactly solve a realistic three-band extended Hubbard model for the ground and low-lying excited states of a variety of finite clusters representing CuO2 sheets. Because the virtual state involving the copper d10 valence fluctuation has its energy sharply lowered by the presence of a carrier hole, a strong stabilization results if the carrier holes are in oxygen orbitals that are strongly coupled to the copper sites: For example, in spite of strong correlation, at carrier densities of interest and with a reasonable choice of energy parameters, the carrier hole wave function is dominated by the porbital, rather than by the p orbital which is favored by the Madelung potential. Our previous conclusions concerning the carrier quasiparticles are supported by these calculations.
Original language | English (US) |
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Pages (from-to) | 8873-8878 |
Number of pages | 6 |
Journal | Physical Review B |
Volume | 38 |
Issue number | 13 |
DOIs | |
State | Published - 1988 |
Externally published | Yes |
ASJC Scopus subject areas
- Condensed Matter Physics