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arXiv:2009.14235 · npj Quantum Materials

Orbital structure of the effective pairing interaction in the high-temperature superconducting cuprates

Peizhi Mai, Giovanni Balduzzi, Steven Johnston, Thomas A. Maier

Published Mar 17, 2021• 29 citations
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Abstract

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.

DOI
10.1038/s41535-021-00326-5

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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.
We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the pairing correlations in this model using these methods. Specifically, we compute the pair-field susceptibility and study its dependence on temperature, doping, interaction strength, and charge-transfer energy. Using the DCA, we also solve the Bethe-Salpeter equation for the two-particle Green's function in the particle-particle channel to determine the transition temperature to the superconducting phase on smaller clusters. Our calculations reproduce many aspects of the cuprate phase diagram and indicate that there is an ``optimal'' value of the charge-transfer energy for the model where Tc{T}_{c}Tc​ is largest. These results have implications for our understanding of superconductivity in both the cuprates and other doped charge-transfer insulators.
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.
Abstract Although many experiments imply that oxygen orbitals play an essential role in the high-temperature superconducting cuprates, their precise role in collective spin and charge excitations and superconductivity is not yet fully understood. Here, we study the doping-dependent dynamical spin and charge structure factors of single and multi-orbital ( p d ) models for doped one-dimensional corner-shared spin-chain cuprates using several numerically exact methods. In doing so, we determine the orbital composition of the collective spin and charge excitations of cuprates, with important implications for our understanding of these materials. For example, we observe a particle-hole asymmetry in the orbital-resolved charge excitations, which is directly relevant to resonant inelastic x-ray scattering experiments and not captured by the single-band Hubbard model. Our results imply that one must explicitly include the oxygen degrees of freedom in order to fully understand some experimental observations on cuprate materials.
The electronic state of high-temperature cuprates is investigated on the basis of the two-dimensional Hubbard model. We investigate the three-band Hubbard model (which is sometimes called the d-p model) as well as the single-band Hubbard model. In particular, the three-band Hubbard model with d and p orbitals in the CuO 2 plane probably captures the physics of high-temperature superconductivity. Numerical studies of the two-dimensional d-p and Hubbard models have shown that they exhibit antiferromagnetism, stripes, d-wave pairing, coexistent antiferromagnetism with superconductivity, and arc spectra. They are basic phenomena seen in the high-temperature cuprates.
The authors systematically characterize the three-orbital Hubbard model using state-of-the-art determinant quantum Monte Carlo (DQMC) simulations with parameters relevant to the cuprate high-temperature superconductors. The DQMC results agree well with those from cuprate experiments, such as photoemission, and enable the identification of orbital content in the bands. A comparison of DQMC results to those from exact diagonalization and cluster perturbation theory elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates.
Strongly-correlated electrons in transition-metal oxides give rise to intriguing emergent phenomena, including high-temperature superconductivity in cuprates. While simplified one-band Hubbard models capture some aspects, explicitly describing the interplay of copper and oxygen orbitals -- as in the three-band Emery model -- is essential to capture the full phenomenology of cuprates. Quantum simulators based on ultracold atoms offer a promising route to study such systems in a controlled setting, but realizing realistic multi-orbital Hubbard models remains challenging. Here we propose an optical superlattice architecture that implements the three-band Emery model with ultracold fermions. By combining lattice beams with controllable interference, we engineer orbital degrees of freedom that reproduce key features of the cuprate band structure, while enabling independent control of orbital-dependent interactions and charge-transfer energy. We show that single-particle quantum walks can benchmark the resulting tight-binding model. Using determinant quantum Monte Carlo, we further investigate thermodynamic properties in the undoped regime and find a finite-temperature metal-insulator crossover accompanied by the onset of antiferromagnetic correlations accessible in current experiments. Finally, we apply a Hamiltonian learning protocol enabling to infer effective single-band Hubbard models from experimental realizations of Emery models. Our results provide a practical pathway to simulate multi-orbital Hubbard physics with quantum gas microscopes.