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Title: Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model

Abstract

Here, we performed numerical studies of the Hubbard-Holstein model in two dimensions using determinant quantum Monte Carlo (DQMC). We also present details of the method, emphasizing the treatment of the lattice degrees of freedom, and then study the filling and behavior of the fermion sign as a function of model parameters. We find a region of parameter space with large Holstein coupling where the fermion sign recovers despite large values of the Hubbard interaction. This indicates that studies of correlated polarons at finite carrier concentrations are likely accessible to DQMC simulations. We then restrict ourselves to the half-filled model and examine the evolution of the antiferromagnetic structure factor, other metrics for antiferromagnetic and charge-density-wave order, and energetics of the electronic and lattice degrees of freedom as a function of electron-phonon coupling. From this we find further evidence for a competition between charge-density-wave and antiferromagnetic order at half- filling.

Authors:
 [1];  [2];  [2];  [3];  [4];  [5]
  1. Univ. of British Columbia, Vancouver, BC (Canada). Dept. of Physics and Astronomy and Quantum Matter Inst.; SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Inst. for Materials and Energy Sciences
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Inst. for Materials and Energy Sciences; Stanford Univ., CA (United States). Dept. of Physics
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Inst. for Materials and Energy Sciences; Univ. of North Dakota, Grand Forks, ND (United States). Dept. of Physics and Astrophysics; Northern Illinois Univ., DeKalb, IL (United States). Dept. of Physics
  4. Univ. of California, Davis, CA (United States). Dept. of Physics
  5. SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Inst. for Materials and Energy Sciences
Publication Date:
Research Org.:
Univ. of California, Davis, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1344125
Alternate Identifier(s):
OSTI ID: 1103868
Grant/Contract Number:  
NA0001842; AC02-76SF00515; FC0206ER25793; NA0001842-0; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 87; Journal Issue: 23; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Johnston, S., Nowadnick, E. A., Kung, Y. F., Moritz, B., Scalettar, R. T., and Devereaux, T. P. Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model. United States: N. p., 2013. Web. doi:10.1103/PhysRevB.87.235133.
Johnston, S., Nowadnick, E. A., Kung, Y. F., Moritz, B., Scalettar, R. T., & Devereaux, T. P. Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model. United States. doi:10.1103/PhysRevB.87.235133.
Johnston, S., Nowadnick, E. A., Kung, Y. F., Moritz, B., Scalettar, R. T., and Devereaux, T. P. Mon . "Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model". United States. doi:10.1103/PhysRevB.87.235133. https://www.osti.gov/servlets/purl/1344125.
@article{osti_1344125,
title = {Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model},
author = {Johnston, S. and Nowadnick, E. A. and Kung, Y. F. and Moritz, B. and Scalettar, R. T. and Devereaux, T. P.},
abstractNote = {Here, we performed numerical studies of the Hubbard-Holstein model in two dimensions using determinant quantum Monte Carlo (DQMC). We also present details of the method, emphasizing the treatment of the lattice degrees of freedom, and then study the filling and behavior of the fermion sign as a function of model parameters. We find a region of parameter space with large Holstein coupling where the fermion sign recovers despite large values of the Hubbard interaction. This indicates that studies of correlated polarons at finite carrier concentrations are likely accessible to DQMC simulations. We then restrict ourselves to the half-filled model and examine the evolution of the antiferromagnetic structure factor, other metrics for antiferromagnetic and charge-density-wave order, and energetics of the electronic and lattice degrees of freedom as a function of electron-phonon coupling. From this we find further evidence for a competition between charge-density-wave and antiferromagnetic order at half- filling.},
doi = {10.1103/PhysRevB.87.235133},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 23,
volume = 87,
place = {United States},
year = {2013},
month = {6}
}

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