@article{32e08aeb72dd4aaf8400ef25ca3c6ea2,
title = "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.",
author = "Kung, {Y. F.} and Chen, {C. C.} and Yao Wang and Huang, {E. W.} and Nowadnick, {E. A.} and B. Moritz and Scalettar, {R. T.} and S. Johnston and Devereaux, {T. P.}",
note = "Funding Information: This research was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Contract No. DE-AC02-76SF00515, SLAC National Accelerator Laboratory (SLAC), Stanford Institute for Materials and Energy Sciences. Y.F.K. was supported by the Department of Defense (DOD) through the National Defense Science and Engineering Graduate Fellowship (NDSEG) Program and by the National Science Foundation (NSF) Graduate Research Fellowship under Grant No. 1147470. C.C.C. is supported by the Aneesur Rahman Postdoctoral Fellowship at Argonne National Laboratory (ANL), operated by the US Department of Energy (DOE) Contract No. DE-AC02-06CH11357. Y.W. was supported by the Stanford Graduate Fellows in Science and Engineering. E.A.N. also acknowledges support from DOE Er-046169. S.J. is funded by the University of Tennessee Science Alliance JDRD program; a collaboration with Oak Ridge National Laboratory. R.T.S. was supported by the Stewardship Science Academic Alliances (SSAA) program of the National Nuclear Security Administration (NNSA). The computational work was partially performed at the National Energy Research Scientific Computing Center (NERSC), supported by the U.S. DOE under Contract No. DE-AC02-05CH11231. Publisher Copyright: {\textcopyright} 2016 American Physical Society.",
year = "2016",
month = apr,
day = "29",
doi = "10.1103/PhysRevB.93.155166",
language = "English (US)",
volume = "93",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Institute of Physics",
number = "15",
}