Ab initio molecular-orbital study on electron correlation effects in CuO6 clusters relating to high-Tc superconductivity
Shigeyoshi Yamamoto, Kizashi Yamaguchi, Keiichiro Nasu
DOI 10.1103/PhysRevB.42.266 · Physical Review B
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Abstract
Ab initio molecular-orbital calculations for CuO6 clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-Tc superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the Ag state (σ hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the B state (in-plane π hole). Implications of these results are discussed in relation to the mechanisms of the high-Tc superconductivity.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| La1.85Sr0.15CuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| La2CuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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