Phys. Rev. B 78, 035132 (2008) [6 pages]Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductorsReceived 23 June 2008; published 30 July 2008 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. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.78.035132
DOI:
10.1103/PhysRevB.78.035132
PACS:
74.72.−h, 71.10.Fd, 71.15.Mb, 74.62.Bf
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