Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors
P. R. C. Kent, T. Saha-Dasgupta, O. Jepsen, O. K. Andersen, A. Macridin, T. A. Maier, M. Jarrell, T. C. Schulthess
DOI 10.1103/PhysRevB.78.035132 · Physical Review B
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Abstract
Using a combined local density functional theory (DFT-LDA) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped cuprate superconductors with experimentally very different Tc max is investigated. The parameters of two different three-band Hubbard models are obtained using the LDA and the downfolding Nth-order muffin-tin orbital technique with N=0 and 1, respectively. QMC calculations on four-site clusters show that the d-wave transition temperature Tc depends sensitively on the parameters. While the N=1 MTO basis set which reproduces all three pdσ bands leads to a d-wave transition, the N=0 set which merely reproduces the LDA Fermi surface and velocities does not.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| HgBa2CuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 90 | Pressure not reported | unknown |
| Tl2Ba2CuO6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 85 | Pressure not reported | unknown |
| TlBaLaCuO5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 52 | Pressure not reported | unknown |
| La2CuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 40 | Pressure not reported | unknown |
| Ca2CuO2Cl2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 26 | Pressure not reported | unknown |
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