Characterizing the three-orbital Hubbard model with determinant quantum Monte Carlo

Abstract

We 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 simulations find that doped holes preferentially reside on oxygen orbitals and that the (π,π) antiferromagnetic ordering vector dominates in the vicinity of the undoped system, as known from experiments. The orbitally-resolved spectral functions agree well with photoemission spectroscopy studies and enable identification of orbital content in the bands. A comparison of DQMC results with exact diagonalization and cluster perturbation theory studies elucidates how these different numerical techniques complement one another to produce a more complete understanding of the model and the cuprates. Interestingly, our DQMC simulations predict a charge-transfer gap that is significantly smaller than the direct (optical) gap measured in experiment. Most likely, it corresponds to the indirect gap that has recently been suggested to be on the order of 0.8 eV, and demonstrates the subtlety in identifying charge gaps.

16 pages, 18 figures

References in corpus (14)

• The density-matrix renormalization group in the age of matrix product states
• Matrix Product States, Projected Entangled Pair States, and variational renormalization group methods for quantum spin systems
• "Waterfalls" in cuprates
• Geometry Dependence of the Sign Problem
• "Waterfalls" phenomenon in superconducting cuprates
• Effect of strong correlations on the high energy anomaly in hole- and electron-doped high-Tc superconductors
• Imaginary-time matrix product state impurity solver for dynamical mean-field theory
• Combined density-functional and dynamical cluster quantum Monte Carlo calculations for three-band Hubbard models for hole-doped cuprate superconductors
• The dynamics of a doped hole in cuprates is not controlled by spin fluctuations
• Correlation Strength, Gaps and Particle-Hole Asymmetry in High-Tc Cuprates: a Dynamical Mean Field Study of the Three-Band Copper-Oxide Model
• Calculated Momentum Dependence of Zhang-Rice States in Transition Metal Oxides
• Unraveling the Nature of Charge Excitations in La${}_2$CuO${}_4$ with Momentum-Resolved Cu $K$-edge Resonant Inelastic X-ray Scattering
• Doping evolution of spin and charge excitations in the Hubbard model
• Numerical exploration of spontaneous broken symmetries in multi-orbital Hubbard models

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