Magnetic and charge orders in the ground state of the Emery model -- accurate numerical results

Abstract

We perform extensive auxiliary-field quantum Monte Carlo (AFQMC) calculations for the three-band Hubbard (Emery) model in order to study the ground-state properties of Copper-Oxygen planes in the cuprates. Employing cutting-edge AFQMC techniques with a self-consistent gauge constraint in auxiliary-field space to control the sign problem, we reach supercells containing around 500 atoms to capture collective modes in the charge and spin orders and characterize the behavior in the thermodynamic limit. The self-consistency scheme interfacing with generalized Hartree-Fock calculations allows high accuracy in AFQMC to resolve small energy scales, which is crucial for determining the complex candidate orders in such a system. We present detailed information on the charge order, spin order, momentum distribution, and localization properties as a function of charge-transfer energy for the the under-doped regime. In contrast with the stripe and spiral orders under hole-doping, we find that the corresponding 1/8 electron-doped system exhibits purely antiferromagnetic order in the three-band model, consistent with the asymmetry between electron and hole-doping in the phase diagram of cuprates.

15 pages, 16 figures

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Cited by in corpus (8)

• The Hubbard model: A computational perspective
• Density-matrix-renormalization-group-based downfolding of the three-band Hubbard model: the importance of density-assisted hopping
• Superconducting stripes in the hole-doped three-band Hubbard model
• Unified description of cuprate superconductors using four-band $d$-$p$ model
• Monte Carlo study of cuprate superconductors in a four-band $d$-$p$ model: Role of orbital degrees of freedom
• Electrons interacting with Goldstone modes and the rotating frame
• Ambipolar doping of a charge-transfer insulator in the Emery model
• Bond-dependent slave-particle cluster theory based on density matrix expansion