Tuning the in-plane electron behavior in high-Tc cuprate superconductors via apical atoms: A first-principles Wannier-states analysis
Wei-Guo Yin, Wei Ku
DOI 10.1103/PhysRevB.79.214512 · Physical Review B
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Abstract
Using a recently developed first-principles Wannier-states approach that takes into account large on-site Coulomb repulsion, we derive the low-energy effective one-band Hamiltonians for several prototypical cuprate superconductors. The material dependence is found to originate primarily from the different energy of the apical atom pz state. Specifically, the general properties of the low-energy hole state, namely, the Zhang-Rice singlet, are significantly modified, via additional intrasublattice hoppings, nearest-neighbor “super repulsion,” and other microscopic many-body processes. Implications on modulations of local pairing gaps, charge distribution, hole-hopping range, electron-phonon interaction, and multilayer effects in cuprate superconductors are discussed.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| La2CuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Nd2CuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Sr2CuO2F2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Ca2CuO2Cl2 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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