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Physical review. B, Condensed matter

Self-consistent weak-coupling study of the three-band CuO2 model

John Luo, N. E. Bickers

Published May 1, 1993• 19 citations
Publisher

Abstract

The ``fluctuation-exchange'' approximation, a Baym-Kadanoff theory used previously to treat the one-band Hubbard model, is used to investigate a three-band model for the ${\mathrm{CuO}}_{2}$ planes in the cuprate superconductors. Attention is restricted to (a) nearest-neighbor copper-oxygen hopping and (b) a Hubbard-like Coulomb interaction on copper sites only. Orbital-occupancy factors are shown to be in good agreement with previous quantum simulation studies. An instability eigenvalue analysis confirms that, as in the one-band model, the most likely channel for superconductivity is a ${\mathit{d}}_{\mathit{x}}^{2}$-${\mathit{y}}^{2}$ singlet. The scale for onset of exponentially long-ranged antiferromagnetic correlations is compared with results for the one-band model, and the role of hybridization in reducing the effective Coulomb interaction is studied using a transformation to Wannier states.

DOI
10.1103/physrevb.47.12153

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The ``fluctuation-exchange'' approximation, a Baym-Kadanoff theory used previously to treat the one-band Hubbard model, is used to investigate a three-band model for the CuO2{\mathrm{CuO}}_{2}CuO2​ planes in the cuprate superconductors. Attention is restricted to (a) nearest-neighbor copper-oxygen hopping and (b) a Hubbard-like Coulomb interaction on copper sites only. Orbital-occupancy factors are shown to be in good agreement with previous quantum simulation studies. An instability eigenvalue analysis confirms that, as in the one-band model, the most likely channel for superconductivity is a dx2{\mathit{d}}_{\mathit{x}}^{2}dx2​-y2{\mathit{y}}^{2}y2 singlet. The scale for onset of exponentially long-ranged antiferromagnetic correlations is compared with results for the one-band model, and the role of hybridization in reducing the effective Coulomb interaction is studied using a transformation to Wannier states.
We study the three-band Hubbard model for the cuprate superconductors using Quantum Monte Carlo simulations and the fluctuation exchange approximation including a self-consistent many-body renormalization of the single-particle propagator. The energy dispersion of the low-lying one-particle excitations is in very good agreement with spectroscopic measurements for a hole doping concentration δ = 0.25 of the CuO2 planes. At the same doping, we examine the spin susceptibility yielding a non-ordered phase with short-range incommensurate fluctuations near the antiferromagnetic wave vector. In the superconducting regime, the interaction vertex for the pairing correlation function in the extended s-wave channel shows a maximum for δ = 0.20, resembling the dependence of transition temperature Tc on doping.
Abstract The nature of the effective interaction responsible for pairing in the high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using the simplified single-band Hubbard model, which does not explicitly consider the orbital degrees of freedom of the relevant CuO2 planes. Here, we use a dynamical cluster quantum Monte Carlo approximation to study the orbital structure of the pairing interaction in the three-band Hubbard model, which treats the orbital degrees of freedom explicitly. We find that the interaction predominately acts between neighboring copper orbitals, but with significant additional weight appearing on the surrounding bonding molecular oxygen orbitals. By explicitly comparing these results to those from the simpler single-band Hubbard model, our study provides strong support for the single-band framework for describing superconductivity in the cuprates.
The CuO2{\mathrm{CuO}}_{2}CuO2​ sheets common to the superconducting cuprates are believed to be characterized by a charge-transfer gap in their insulating antiferromagnetic state. The three-band Hubbard model with an on-site Cu Coulomb interaction Ud{\mathit{U}}_{\mathit{d}}Ud​, which is large compared to the difference in energy \ensuremath{\varepsilon} between the O and Cu sites, provides a basic model for such a system. We have carried out Lanczos and Monte Carlo studies of a CuO2{\mathrm{CuO}}_{2}CuO2​ lattice described by a three-band Hubbard model. For Ud{\mathit{U}}_{\mathit{d}}Ud​ large compared with \ensuremath{\varepsilon}, and \ensuremath{\varepsilon} comparable to or larger than the bandwidth of the lower hole band, we find strong antiferromagnetic correlations and evidence for a charge-transfer gap at a filling of one hole per Cu. The antiferromagnetic correlations decrease with either hole or electron doping, and we see that the additional holes go primarily on the O sites, while additional electrons go onto the Cu sites. For large values of the intersite Cu-O Coulomb interaction V, the hole-doped system exhibits a charge-transfer instability. As V is reduced, this is reflected as a peak in the charge-transfer susceptibility near \ensuremath{\varepsilon}+2V\ensuremath{\approxeq}Ud{\mathit{U}}_{\mathit{d}}Ud​, which we find is washed out by the strong Cu-O hybridization at realistic values of V. Attractive pairing interactions are found in both the d-wave and extended s∗{\mathit{s}}^{\mathrm{*}}s∗-wave channels near the antiferromagnetic boundary.
Strong coupling diagram technique equations are derived for hole Green’s functions of the three-band Hubbard model, which describes Cu–O planes of high-[Formula: see text] cuprates. The equations are self-consistently solved in the approximation, in which the series for the irreducible part in powers of the oxygen–copper hopping constant is truncated to two lowest-order terms. For parameters used for hole-doped cuprates, the calculated energy spectrum consists of lower and upper Hubbard subbands of predominantly copper nature, oxygen bands with a small admixture of copper states and the Zhang–Rice states of mixed nature, which are located between the lower Hubbard subband and oxygen bands. The spectrum contains also pseudogaps near transition frequencies of Hubbard atoms on copper sites.
To gain a deeper understanding of the high-temperature superconductivity in doped cuprates, the constrained-path quantum Monte Carlo method was used to explore the superconducting pairing correlation function and effective pairing interaction in the three-band Hubbard model. Our main observation was that in the low doping region, compared to other symmetries, [Formula: see text]-wave superconducting pairing dominates. The Coulomb interaction [Formula: see text] suppresses [Formula: see text]-wave pairing correlation, while the effective pairing interaction is both enhanced by the increasing [Formula: see text] and the nearest attraction. These results are used to understand the superconducting state in copper oxide high-temperature superconductors.
Spin-only descriptions of the half-filled one-band Hubbard model are relevant for a wide range of Mott insulators. In addition to the usual Heisenberg exchange, many other types of interactions, including ring exchange, appear in the effective Hamiltonian in the intermediate coupling regime. In order to improve on the quantitative description of magnetic excitations in the insulating antiferromagnetic phase of copper-oxide (cuprate) materials, and to be consistent with band-structure calculations and photoemission experiments on these systems, we include second- and third-neighbor hopping parameters, ${t}^{\ensuremath{'}}$ and ${t}^{\ensuremath{''}}$, into the Hubbard Hamiltonian. A unitary transformation method is used to find systematically the effective Hamiltonian and any operator in the spin-only representation. The results include all closed four-hop electronic pathways in the canonical transformation. The method generates many ring exchange terms that play an important role in the comparison with experiments on La2CuO4{\text{La}}_{2}{\text{CuO}}_{4}La2​CuO4​. Performing a spin-wave analysis, we calculate the magnon dispersion as a function of UUU, ttt, ${t}^{\ensuremath{'}}$, and ${t}^{\ensuremath{''}}$. The four parameters are estimated by fitting the magnon dispersion to the experimental results of Coldea et al. [Phys. Rev. Lett. 86, 5377 (2001)] for La2CuO4{\text{La}}_{2}{\text{CuO}}_{4}La2​CuO4​. The ring exchange terms are found essential, in particular to determine the relative sign of ${t}^{\ensuremath{'}}$ and ${t}^{\ensuremath{''}}$, with the values found in good agreement with independent theoretical and experimental estimates for other members of the cuprate family. The zero-temperature sublattice magnetization is calculated using these parameters and also found to be in good agreement with the experimental value estimated by Lee et al. [Phys. Rev. B 60, 3643 (1999)]. We find a value of the interaction strength $U\ensuremath{\simeq}8t$ consistent with Mott insulating behavior.