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arXiv:1209.0829 · Physical Review Letters

Competition Between Antiferromagnetic and Charge-Density-Wave Order in the Half-Filled Hubbard-Holstein Model

Elizabeth Nowadnick, Steven Johnston, Brian Moritz, Richard T. Scalettar, Thomas Devereaux

Published Dec 10, 2012• 82 citations
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Abstract

We present a determinant quantum Monte Carlo study of the competition between instantaneous on-site Coulomb repulsion and retarded phonon-mediated attraction between electrons, as described by the two-dimensional Hubbard-Holstein model. At half filling, we find a strong competition between antiferromagnetism (AFM) and charge-density-wave (CDW) order. We demonstrate that a simple picture of AFM-CDW competition that incorporates the phonon-mediated attraction into an effective-U Hubbard model requires significant refinement. Specifically, retardation effects slow the onset of charge order so that CDW order remains absent even when the effective U is negative. This delay opens a window where neither AFM nor CDW order is well established and where there are signatures of a possible metallic phase.

DOI
10.1103/physrevlett.109.246404

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Phase diagram of the two-dimensional Hubbard-Holstein model: enhancement of sss-wave pairing between charge and magnetic orders
We investigate the role of electron-electron and electron-phonon interactions in strongly correlated systems by performing unbiased quantum Monte Carlo simulations in the square lattice Hubbard-Holstein model at half-filling. We study the competition and interplay between antiferromagnetism (AFM) and charge-density wave (CDW), establishing its very rich phase diagram. In the region between AFM and CDW phases, we have found an enhancement of superconducting pairing correlations, favoring (nonlocal) sss-wave pairs. Our study sheds light over past inconsistencies in the literature, in particular the emergence of CDW in the pure Holstein model case.
Abstract The electron–electron and electron–phonon interactions play an important role in correlated materials, being key features for spin, charge and pair correlations. Thus, here we investigate their effects in strongly correlated systems by performing unbiased quantum Monte Carlo simulations in the square lattice Hubbard-Holstein model at half-filling. We study the competition and interplay between antiferromagnetism (AFM) and charge-density wave (CDW), establishing its very rich phase diagram. In the region between AFM and CDW phases, we have found an enhancement of superconducting pairing correlations, favouring (nonlocal) s-wave pairs. Our study sheds light over past inconsistencies in the literature, in particular the emergence of CDW in the pure Holstein model case.
Competing interactions are often responsible for intriguing phase diagrams in correlated electron systems. Here we analyze the competition of instantaneous short-range Coulomb interaction U with the retarded electron-electron interaction induced by an electron-phonon coupling g as described by the Hubbard-Holstein model. The ground-state phase diagram of this model in the limit of large dimensions at half-filling is established. The study is based on dynamical mean-field theory combined with the numerical renormalization group. Depending on U , g , and the phonon frequency ω 0 , the ground state is antiferromagnetically (AFM) or charge ordered (CO). We find quantum phase transitions from the AFM to CO state to occur when U-λ≃0, where λ characterizes the phonon-induced effective attraction. The transition is continuous for small couplings and large phonon frequencies ω 0 and becomes discontinuous for large couplings and small values of ω 0 . We comment on the possible relevance of this work for Ba 1- x K x BiO 3 .
We use determinant quantum Monte Carlo to study the half-filled `bond-Holstein' model on a square lattice. We find that the model exhibits a charge-density-wave (CDW) phase transition with a critical temperature TcdwT_\mathrm{cdw}Tcdw​ considerably higher than that of the canonical `site-Holstein' model. Using a finite-size scaling analysis of the charge structure factor ScdwS_{\rm cdw}Scdw​, we obtain TcdwT_\mathrm{cdw}Tcdw​ to greater than one percent accuracy. At the same time, local observables also show clear signatures consistent with the transition temperatures inferred from our scaling analysis. We attribute the enhanced CDW tendencies to a phonon-mediated nearest-neighbor electron repulsion that is directly proportional to the dimensionless electron-phonon coupling λλλ in the atomic (t→0t\rightarrow 0t→0) limit. This behavior contrasts with the site-Holstein case, where the same limit yields only an on-site attraction. We supplement our analysis with results from several unsupervised machine learning methods, which not only confirm our estimates of TcdwT_\mathrm{cdw}Tcdw​ but also provide insight into the high-temperature crossover between a metallic and bipolaron liquid regime.
We investigate ordered phases (s-wave superconducting (SC), antiferromagnetic (AF) and charge ordered (CO) phases) of the half-filled Holstein-Hubbard model using the dynamical mean-field theory in combination with a continuous time quantum Monte Carlo impurity solver. We particularly focus on the parameter regime where the electron-electron Coulomb interaction and the phonon mediated retarded attractive interaction are both comparable to the bare electron bandwidth to understand the interplay of these interactions and the retardation effects due to finite phonon frequency ω_0. Results for the transition temperatures for SC and AF as a function of the effective interaction U_eff(=U-λwith U the Coulomb repulsion and λthe phonon-mediated attraction) show deviations from the the corresponding results in the anti-adiabatic limit. These are analyzed by comparing with an effective static model in the polaron picture. We also determine the phase diagram around U_eff=0 at low, but nonzero temperatures to show that paramagnetic phases appear between AF and CO when U and λare small or large, while AF and CO directly compete with each other at moderate U and λ.
We present electron and phonon spectral functions calculated from determinant quantum Monte Carlo simulations of the half-filled two-dimensional Hubbard-Holstein model on a square lattice. By tuning the relative electron-electron $(e\ensuremath{-}e)$ and electron-phonon $(e\ensuremath{-}ph)$ interaction strengths, we show the electron spectral function evolving between antiferromagnetic insulating, metallic, and charge-density-wave (CDW) insulating phases. The phonon spectra concurrently gain a strong momentum dependence and soften in energy upon approaching the CDW phase. In particular, we study how the $e\ensuremath{-}e$ and $e\ensuremath{-}ph$ interactions renormalize the spectra and find that the presence of both interactions suppresses the amount of renormalization at low energy, thus allowing the emergence of a metallic phase at intermediate coupling strengths. In addition, we find a modest enhancement of the ddd-wave pairing susceptibility in the metallic regime, although spin and charge correlations are still dominant at the temperatures considered in our study. These findings demonstrate the importance of considering the influence of multiple interactions in spectroscopically determining any one interaction strength in strongly correlated materials.