Quantum Monte Carlo study of lattice polarons in the two-dimensional three-orbital Su–Schrieffer–Heeger model

Li, Shaozhi; Johnston, Steven

doi:10.1038/s41535-020-0243-3

Title: Quantum Monte Carlo study of lattice polarons in the two-dimensional three-orbital Su–Schrieffer–Heeger model

Abstract

The electron–lattice interaction gives rise to a rich set of phenomena in quantum materials. Microscopically, this interaction often arises from the modulation of orbital overlaps; however, many theoretical studies neglect such couplings. Here, we present an exact diagonalization and determinant quantum Monte Carlo study of a three-orbital Su–Schrieffer–Heeger (SSH) model, on a two-dimensional Lieb lattice and in the negative charge transfer regime. At half-filling (one hole/unit cell), we observe a bipolaron insulating phase with a bond-disproportionate lattice. This phase is robust against moderate hole doping but is suppressed at large hole concentrations, leading to a metallic polaron-liquid-like state with fluctuating patches of local distortions. We also find an s-wave superconducting state at large hole doping that primarily appears on the oxygen sublattice. Our work provides a non-perturbative view of SSH-type couplings in two dimensions with implications for materials where such couplings are dominant.

Authors:

;

Publication Date:: Fri Jun 19 00:00:00 EDT 2020

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Advanced Research Projects Agency - Energy (ARPA-E)

OSTI Identifier:: 1633926

Alternate Identifier(s):: OSTI ID: 1649044

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Published Article

Journal Name:: npj Quantum Materials

Additional Journal Information:: Journal Name: npj Quantum Materials Journal Volume: 5 Journal Issue: 1; Journal ID: ISSN 2397-4648

Publisher:: Nature Publishing Group

Country of Publication:: United Kingdom

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Li, Shaozhi, and Johnston, Steven. Quantum Monte Carlo study of lattice polarons in the two-dimensional three-orbital Su–Schrieffer–Heeger model.  United Kingdom: N. p., 2020. 
Web.  doi:10.1038/s41535-020-0243-3.

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                    Li, Shaozhi, & Johnston, Steven. Quantum Monte Carlo study of lattice polarons in the two-dimensional three-orbital Su–Schrieffer–Heeger model.  United Kingdom.  https://doi.org/10.1038/s41535-020-0243-3

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                    Li, Shaozhi, and Johnston, Steven. Fri .  
"Quantum Monte Carlo study of lattice polarons in the two-dimensional three-orbital Su–Schrieffer–Heeger model".  United Kingdom.  https://doi.org/10.1038/s41535-020-0243-3.

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@article{osti_1633926,

  title        = {Quantum Monte Carlo study of lattice polarons in the two-dimensional three-orbital Su–Schrieffer–Heeger model},

  author       = {Li, Shaozhi and Johnston, Steven},

  abstractNote = {The electron–lattice interaction gives rise to a rich set of phenomena in quantum materials. Microscopically, this interaction often arises from the modulation of orbital overlaps; however, many theoretical studies neglect such couplings. Here, we present an exact diagonalization and determinant quantum Monte Carlo study of a three-orbital Su–Schrieffer–Heeger (SSH) model, on a two-dimensional Lieb lattice and in the negative charge transfer regime. At half-filling (one hole/unit cell), we observe a bipolaron insulating phase with a bond-disproportionate lattice. This phase is robust against moderate hole doping but is suppressed at large hole concentrations, leading to a metallic polaron-liquid-like state with fluctuating patches of local distortions. We also find an s-wave superconducting state at large hole doping that primarily appears on the oxygen sublattice. Our work provides a non-perturbative view of SSH-type couplings in two dimensions with implications for materials where such couplings are dominant.},

  doi          = {10.1038/s41535-020-0243-3},

  journal      = {npj Quantum Materials},

  number       = 1,

  volume       = 5,

  place        = {United Kingdom},

  year         = {Fri Jun 19 00:00:00 EDT 2020},

  month        = {Fri Jun 19 00:00:00 EDT 2020}

}

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Title: Quantum Monte Carlo study of lattice polarons in the two-dimensional three-orbital Su–Schrieffer–Heeger model

Abstract

Citation Formats

From charge- and spin-ordering to superconductivity in the organic charge-transfer solids journal, January 2019

Charge Disproportionation without Charge Transfer in the Rare-Earth-Element Nickelates as a Possible Mechanism for the Metal-Insulator Transition journal, March 2014

Bismuthates: BaBiO3 and related superconducting phases journal, July 2015

Optical study of the metal-semiconductor transition in BaPb 1 − x Bi x O 3 journal, November 1985

Momentum-Resolved Electronic Structure of the High- T c Superconductor Parent Compound BaBiO 3 journal, July 2016

Polymorphism in BaPb 1 − x Bi x O 3 at the superconducting composition journal, May 2011

Unveiling the Superconducting Mechanism of Ba 0.51 K 0.49 BiO 3 journal, September 2018

Density Matrix Renormalization Group Applied to the Ground State of the XY Spin-Peierls System journal, May 1996

Suppression of Three-Dimensional Charge Density Wave Ordering via Thickness Control journal, November 2015

Band gaps and electronic structure of transition-metal compounds journal, July 1985

Light Bipolarons Stabilized by Peierls Electron-Phonon Coupling journal, December 2018

Competing orders and unconventional criticality in the Su-Schrieffer-Heeger model journal, April 2020

Solitons in Polyacetylene journal, June 1979

Quantum vs classical aspects of one dimensional electron-phonon systems revisited by the renormalization group method journal, November 2007

Site-Selective Mott Transition in Rare-Earth-Element Nickelates journal, October 2012

Electron-phonon interaction in the new superconductors La 2 − x (Ba,Sr ) x CuO 4 journal, March 1987

Numerical study of the two-dimensional Hubbard model journal, July 1989

Phase diagram of one-dimensional electron-phonon systems. I. The Su-Schrieffer-Heeger model journal, February 1983

Stripe-like nanoscale structural phase separation in superconducting BaPb1−xBixO3 journal, September 2015

Interplay of Site and Bond Electron-Phonon Coupling in One Dimension journal, November 2016

Evidence for ubiquitous strong electron–phonon coupling in high-temperature superconductors journal, August 2001

Experimental evidence for bipolaron condensation as a mechanism for the metal-insulator transition in rare-earth nickelates journal, January 2018

Topological doping of a three-dimensional Peierls system: Predicted structure of doped BaBiO 3 journal, November 2002

Theoretical investigation on magnetic field effect in organic devices with asymmetrical molecules journal, September 2013

Normal-state transport properties of Ba1−xKxBiO3 crystals journal, December 1999

Type-II Dirac semimetal stabilized by electron-phonon coupling journal, December 2017

Sharp Transition for Single Polarons in the One-Dimensional Su-Schrieffer-Heeger Model journal, December 2010

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Monte Carlo calculations of coupled boson-fermion systems. I journal, October 1981

Peierls instability in the two-dimensional half-filled Hubbard model journal, June 1988

Peierls transition in the presence of finite-frequency phonons in the one-dimensional extended Peierls-Hubbard model at half-filling journal, June 2003

Real-Space and k → -Space Electron Pairing in Ba Pb 1 − x Bi x O 3 journal, August 1981

Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates journal, October 2016

Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model journal, June 2013

Nature of ground states in one-dimensional electron-phonon Hubbard models at half filling journal, February 2015

Oxygen holes and hybridization in the bismuthates journal, February 2018

Origin of the band gap in the negative charge-transfer-energy compound NaCuO 2 journal, September 1991

Superconductor-insulator transition in a disordered electronic system journal, August 1996

Mixed-valent Ba 2 Bi 3+ Bi 5+ O 6 : structure and properties vs temperature journal, January 1979

Excitation spectra and correlation functions of quantum Su-Schrieffer-Heeger models journal, June 2015

Temperature-filling phase diagram of the two-dimensional Holstein model in the thermodynamic limit by self-consistent Migdal approximation journal, January 2019

From charge- and spin-ordering to superconductivity in the organic charge-transfer solids
journal, January 2019

Charge Disproportionation without Charge Transfer in the Rare-Earth-Element Nickelates as a Possible Mechanism for the Metal-Insulator Transition
journal, March 2014

Bismuthates: BaBiO3 and related superconducting phases
journal, July 2015

Optical study of the metal-semiconductor transition in ${BaPb}_{1 - x}$ ${Bi}_{x}$ $O_{3}$
journal, November 1985

Momentum-Resolved Electronic Structure of the High- $T_{c}$ Superconductor Parent Compound ${BaBiO}_{3}$
journal, July 2016

Polymorphism in BaPb $_{1 - x}$ Bi $_{x}$ O $_{3}$ at the superconducting composition
journal, May 2011

Unveiling the Superconducting Mechanism of ${Ba}_{0.51} K_{0.49} {BiO}_{3}$
journal, September 2018

Density Matrix Renormalization Group Applied to the Ground State of the XY Spin-Peierls System
journal, May 1996

Suppression of Three-Dimensional Charge Density Wave Ordering via Thickness Control
journal, November 2015

Band gaps and electronic structure of transition-metal compounds
journal, July 1985

Light Bipolarons Stabilized by Peierls Electron-Phonon Coupling
journal, December 2018

Competing orders and unconventional criticality in the Su-Schrieffer-Heeger model
journal, April 2020

Solitons in Polyacetylene
journal, June 1979

Quantum vs classical aspects of one dimensional electron-phonon systems revisited by the renormalization group method
journal, November 2007

Site-Selective Mott Transition in Rare-Earth-Element Nickelates
journal, October 2012

Electron-phonon interaction in the new superconductors ${La}_{2 - x}$ (Ba,Sr $)_{x}$ ${CuO}_{4}$
journal, March 1987

Numerical study of the two-dimensional Hubbard model
journal, July 1989

Phase diagram of one-dimensional electron-phonon systems. I. The Su-Schrieffer-Heeger model
journal, February 1983

Stripe-like nanoscale structural phase separation in superconducting BaPb1−xBixO3
journal, September 2015

Interplay of Site and Bond Electron-Phonon Coupling in One Dimension
journal, November 2016

Evidence for ubiquitous strong electron–phonon coupling in high-temperature superconductors
journal, August 2001

Experimental evidence for bipolaron condensation as a mechanism for the metal-insulator transition in rare-earth nickelates
journal, January 2018

Topological doping of a three-dimensional Peierls system: Predicted structure of doped ${BaBiO}_{3}$
journal, November 2002

Theoretical investigation on magnetic field effect in organic devices with asymmetrical molecules
journal, September 2013

Normal-state transport properties of Ba1−xKxBiO3 crystals
journal, December 1999

Type-II Dirac semimetal stabilized by electron-phonon coupling
journal, December 2017

Sharp Transition for Single Polarons in the One-Dimensional Su-Schrieffer-Heeger Model
journal, December 2010

Hybridization effects and bond disproportionation in the bismuth perovskites
journal, March 2015

Monte Carlo calculations of coupled boson-fermion systems. I
journal, October 1981

Peierls instability in the two-dimensional half-filled Hubbard model
journal, June 1988

Peierls transition in the presence of finite-frequency phonons in the one-dimensional extended Peierls-Hubbard model at half-filling
journal, June 2003

Real-Space and $\vec{k}$ -Space Electron Pairing in $Ba {Pb}_{1 - x} {Bi}_{x} O_{3}$
journal, August 1981

Ground-state oxygen holes and the metal–insulator transition in the negative charge-transfer rare-earth nickelates
journal, October 2016

Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model
journal, June 2013

Nature of ground states in one-dimensional electron-phonon Hubbard models at half filling
journal, February 2015

Oxygen holes and hybridization in the bismuthates
journal, February 2018

Origin of the band gap in the negative charge-transfer-energy compound ${NaCuO}_{2}$
journal, September 1991

Superconductor-insulator transition in a disordered electronic system
journal, August 1996

Mixed-valent Ba ₂ Bi ³⁺ Bi ⁵⁺ O ₆ : structure and properties vs temperature
journal, January 1979

Excitation spectra and correlation functions of quantum Su-Schrieffer-Heeger models
journal, June 2015

Temperature-filling phase diagram of the two-dimensional Holstein model in the thermodynamic limit by self-consistent Migdal approximation
journal, January 2019