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

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dc.creatorKent, P. R. C.
dc.creatorSaha-Dasgupta, T.
dc.creatorJepsen, O.
dc.creatorAndersen, O. K.
dc.creatorMacridin, A.
dc.creatorMaier, T. A.
dc.creatorJarrell, M.
dc.creatorSchulthess, T. C.
dc.date2008-06-23
dc.date.accessioned2026-07-07T09:53:25Z
dc.date.available2026-07-07T09:53:25Z
dc.descriptionUsing a combined local density functional theory (LDA-DFT) 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 Tcmax 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 4-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.
dc.identifierhttps://arxiv.org/abs/0806.3770
dc.identifierhttp://arxiv.org/abs/0806.3770
dc.identifierPhysical Review B 78 035132 (2008)
dc.identifierdoi:10.1103/PhysRevB.78.035132
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/165949
dc.subjectSuperconductivity
dc.subjectMaterials Science
dc.titleCombined density-functional and dynamical cluster quantum Monte Carlo calculations for three-band Hubbard models for hole-doped cuprate superconductors
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