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This content will become publicly available on April 29, 2017

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

Here, 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.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [4] ;  [5] ;  [6] ;  [7] ;  [1]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Alabama, Birmingham, AL (United States)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
  4. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Cornell Univ., Ithaca, NY (United States)
  5. SLAC National Accelerator Lab., Menlo Park, CA (United States); Univ. of North Dakota, Grand Forks, ND (United States)
  6. Univ. of California, Davis, CA (United States)
  7. Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
OSTI Identifier:
1256712
Report Number(s):
SLAC-PUB--16554
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:
AC02-76SF00515; AC02-06CH11357; Er-046169; AC02-05CH11231; 1147470
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 93; Journal Issue: 15; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 97 MATHEMATICS AND COMPUTING