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The low-energy physics of the cuprates from first principles quantum Monte Carlo calculations

Lucas K. Wagner

Published May 29, 2015• 0 citations
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Abstract

The author reports on new high-fidelity simulations of charge carriers in the high-T$_c$ cuprate materials using quantum Monte Carlo techniques applied to the first principles Hamiltonian. With this new application of this high accuracy technique, the doped ground state is found to be in the form of a spin polaron, in which charge is localized through a strong interaction with the spin. This spin polaron has calculated properties largely similar to the phenomenology of the cuprates, and may be the object which forms the Fermi surface in these materials. The results contained in this paper comprise an accurate first principles derived paradigm from which to study superconductivity in the cuprates.

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Nature Communications•Jan 2, 2025•10 citations
The author reports on new high-fidelity simulations of charge carriers in the high-Tc_cc​ cuprate materials using quantum Monte Carlo techniques applied to the first principles Hamiltonian. With this new application of this high accuracy technique, the doped ground state is found to be in the form of a spin polaron, in which charge is localized through a strong interaction with the spin. This spin polaron has calculated properties largely similar to the phenomenology of the cuprates, and may be the object which forms the Fermi surface in these materials. The results contained in this paper comprise an accurate first principles derived paradigm from which to study superconductivity in the cuprates.
The author reports on high-fidelity simulations of charge carriers in the high-Tc{T}_{c}Tc​ cuprate materials using quantum Monte Carlo techniques applied to the first-principles Hamiltonian. With this high accuracy technique, the doped ground state is found to be a spin polaron, in which charge is localized through a strong interaction with the spin. This spin polaron has calculated properties largely similar to the phenomenology of the cuprates, and may be the object which forms the Fermi surface and charge inhomogeneity in these materials. The spin polaron has some unique features that should be visible in x-ray, EELS, and neutron experiments.
Understanding the mechanism of Cooper pairing amounts to determining the effective interaction that operates at low energies. Efforts to achieve such a goal for superconducting materials, especially strongly correlated ones, from both bottom-up and top-down approaches, have been plagued by having to use uncontrolled approximations. Here, we perform large-scale, numerically exact, sign-problem-free zero-temperature quantum Monte Carlo simulations on an effective theory based on ``hot spots'' plus fluctuating collective modes. Because hot spots are clearly identified by angle-resolved photoemission spectroscopy for electron-doped cuprates, we focus our attention on such materials. Our goal is to determine the minimum effective action that can describe the observed superconductivity and charge-density wave. The results suggest that antiferromagnetic fluctuation alone is not sufficient---the effective action needs to be amended with nematic fluctuations. We believe that our results address the pairing mechanism of high-Tc{T}_{c}Tc​ superconductivity in electron-doped cuprates, and they shed light on the pairing mechanism of hole-doped cuprates.
There is growing evidence that the hole-doped single-band Hubbard and t - J models do not have a superconducting ground state reflective of the high-temperature cuprate superconductors but instead have striped spin- and charge-ordered ground states. Nevertheless, it is proposed that these models may still provide an effective low-energy model for electron-doped materials. Here we study the finite temperature spin and charge correlations in the electron-doped Hubbard model using quantum Monte Carlo dynamical cluster approximation calculations and contrast their behavior with those found on the hole-doped side of the phase diagram. We find evidence for a charge modulation with both checkerboard and unidirectional components decoupled from any spin-density modulations. These correlations are inconsistent with a weak-coupling description based on Fermi surface nesting, and their doping dependence agrees qualitatively with resonant inelastic x-ray scattering measurements. Our results provide evidence that the single-band Hubbard model describes the electron-doped cuprates.
The nature of the pairing mechanism responsible for high-temperature superconductivity remains a central theoretical puzzle in condensed matter physics. In this paper the authors discuss the properties of the two-dimensional CuO{sub 2} layers common to these materials in terms of a three-bank Hubbard model. The authors describe how recently developed quantum Monte Carlo simulation techniques allow one to calculate the physical properties of strongly interacting many-electron systems and discuss the resources required for such simulations. Then the authors review what we have learned from these simulations about the antiferromagnetic, charge-transfer, and superconducting correlations in the three-band Hubbard model. The authors conclude with a discussion of future goals.
We present recent theoretical results on superconductivity in correlated-electron systems, especially in the two-dimensional Hubbard model and the three-band d-p model. The mechanism of superconductivity in high-temperature superconductors has been extensively studied on the basis of various electronic models and also electron-phonon models. In this study, we investigate the properties of superconductivity in correlated-electron systems by using numerical methods such as the variational Monte Carlo method and the quantum Monte Carlomethod. The Hubbard model is one of basic models for strongly correlated electron systems, and is regarded as the model of cuprate high temperature superconductors. The d-p model is more realistic model for cuprates. The superconducting condensation energy obtained by adopting the Gutzwiller ansatz is in reasonable agreement with the condensation energy estimated for YBa2Cu3O7. We show the phase diagram of the ground state using this method. We have further investigated the stability of striped and checkerboard states in the under-doped region. Holes doped in a half-filled square lattice lead to an incommensurate spin and charge density wave. The relationship of the hole density x and incommensurability δ, δ~x, is satisfied in the lower doping region, as indicated by the variationalMonte Carlocalculations for the two-dimensional Hubbard model. A checkerboard-like charge-density modulation with a roughly period has also been observed by scanning tunneling microscopy experiments in Bi2212 and Na-CCOC compounds. We have performed a variational Monte Carlo simulation on a two-dimensional t-t′-t″- U Hubbard model with a Bi-2212 type band structure and found that the period checkerboard spin modulation, that is characterized by multi Q vectors, is indeed stabilized. We have further performed an investigation by using a quantumMonte Carlomethod, which is a numerical method that can be used to simulate the behavior of correlated electron systems. We present a new algorithm of the quantum Monte Carlo diagonalization that is a method for the evaluation of expectation value without the negative sign problem. We compute pair correlation functions and show that pair correlation is indeed enhanced with hole doping.
Abstract Resonant interactions associated with the emergence of a bound state constitute one of the cornerstones of modern many-body physics. Here we present a Feshbach perspective on the origin of strong pairing in Fermi-Hubbard type models. We perform a theoretical analysis of interactions between spin-polaron charge carriers in doped Mott insulators, modeled by a near-resonant two-channel scattering problem, and report evidence for Feshbach-type interactions in the dx2−y2{d}_{{x}^{2}-{y}^{2}}dx2−y2​ d x 2 − y 2 channel, consistent with the established phenomenology of cuprates. Existing experimental and numerical results on hole-doped cuprates lead us to conjecture the existence of a light, long-lived, low-energy excited state of two holes, which enables near-resonant interactions. To put our theory to a test we suggest to use coincidence angle-resolved photoemission spectroscopy (cARPES), pair-tunneling measurements or pump-probe experiments. The emergent Feshbach resonance among spin-polarons could also underlie superconductivity in other doped antiferromagnetic Mott insulators highlighting its potential as a unifying strong-coupling pairing mechanism rooted in quantum magnetism.