Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors

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 tran- sition temperature Tc of five single-layer hole-doped cuprate superconductors with experimentally very different Tc max is investigated. The parameters of a 3-band Hubbard model are obtained using the LDA and the downfolding N th-order muffin-tin orbital technique. QMC calculations on 4-site clusters show that the d-wave transition temperature Tc depends strongly on the parameters. No transition is found for the LDA-based parameters, but modest changes restore the transition.