Phase diagram and single-particle spectrum of CuO${}_2$ layers within a variational cluster approach to the 3-band Hubbard model

Abstract

We carry out a detailed numerical study of the three-band Hubbard model in the underdoped region both in the hole- as well as in the electron-doped case by means of the variational cluster approach. Both the phase diagram and the low-energy single-particle spectrum are very similar to recent results for the single-band Hubbard model with next-nearest-neighbor hoppings. In particular, we obtain a mixed antiferromagnetic+superconducting phase at low doping with a first-order transition to a pure superconducting phase accompanied by phase separation. In the single-particle spectrum a clear Zhang-Rice singlet band with an incoherent and a coherent part can be seen, in which holes enter upon doping around $(\pi /2,\pi /2)$. The latter is very similar to the coherent quasi-particle band crossing the Fermi surface in the single-band model. Doped electrons go instead into the upper Hubbard band, first filling the regions of the Brillouin zone around $(\pi ,0)$. This fact can be related to the enhanced robustness of the antiferromagnetic phase as a function of electron doping compared to hole doping.

14 pages, 15 eps figures

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• Doping Evolution of Oxygen K-edge X-ray Absorption Spectra in Cuprate Superconductors
• Pseudogap and superconductivity in two-dimensional doped charge-transfer insulators
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• Orbital structure of the effective pairing interaction in the high-temperature superconducting cuprates
• Extremely Correlated Quantum Liquids
• Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO${}_2$ planes
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• Orbital Symmetry and Orbital Excitations in High-$T_c$ Superconductors
• The $t$-$t^{\prime }$-$t^{\prime \prime }$-$U$ Hubbard model and Fermi-level peak
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• Charge transfer model for the electronic structure of layered ruthenates
• t-J model of coupled Cu${}_2$O${}_5$ ladders in Sr${}_{14-x}$Ca${}_x$Cu${}_{24}$O${}_{41}$
• Multiband $d-p$ model and self-doping in the electronic structure of Ba${}_2$IrO${}_4$
• Minimal-size Real Space d-wave Pairing Operator in CuO2 Planes
• Theory of the waterfall phenomenon in cuprate superconductors
• Spin and charge fluctuations in the two-band Hubbard model
• Variational Cluster Approximation to the Thermodynamics of Quantum Spin Systems
• Phenomenological Three-Orbital Spin-Fermion Model for Cuprates
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• Character of Doped Holes in Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Strong Coupling Diagram Technique for the Three-Band Hubbard Model
• Polaron states in a CuO chain