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

Y. F. Kung, C. C. Chen, Yao Wang, E. W. Huang, E. A. Nowadnick, B. Moritz, R. T. Scalettar, S. Johnston, T. P. Devereaux

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

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.

Original languageEnglish (US)
Article number155166
JournalPhysical Review B
Volume93
Issue number15
DOIs
StatePublished - Apr 29 2016
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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