TY - JOUR
T1 - Carrier location in high-Tc superconductors and the degree of cu-o covalency
AU - Stechel, Ellen
AU - Jennison, D. R.
PY - 1988
Y1 - 1988
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.38.8873
DO - 10.1103/PhysRevB.38.8873
M3 - Article
AN - SCOPUS:0042285401
VL - 38
SP - 8873
EP - 8878
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 13
ER -