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arXiv:1911.01718 · Physical review. B./Physical review. B

Charge-density-wave melting in the one-dimensional Holstein model

Jan Stolpp, J. Herbrych, Florian Dorfner, Elbio R. Dagotto, Fabian Heidrich‐Meisner

Published Jan 17, 2020• 44 citations

Abstract

We study the Holstein model of spinless fermions, which at half filling exhibits a quantum phase transition from a metallic Tomonaga-Luttinger liquid phase to an insulating charge-density-wave (CDW) phase at a critical electron-phonon coupling strength. In our work, we focus on the real-time evolution starting from two different types of initial states that are CDW ordered: (i) ideal CDW states with and without additional phonons in the system and (ii) correlated ground states in the CDW phase. We identify the mechanism for CDW melting in the ensuing real-time dynamics and show that it strongly depends on the type of initial state. We focus on the far-from-equilibrium regime and emphasize the role of electron-phonon coupling rather than dominant electronic correlations, thus complementing a previous study of photoinduced CDW melting [H. Hashimoto and S. Ishihara, Phys. Rev. B 96, 035154 (2017)]. The numerical simulations are performed by means of matrix-product-state based methods with a local basis optimization (LBO). Within these techniques, one rotates the local (bosonic) Hilbert spaces adaptively into an optimized basis that can then be truncated while still maintaining a high precision. In this work, we extend the time-evolving block decimation (TEBD) algorithm with LBO, previously applied to single-polaron dynamics, to a half-filled system. We demonstrate that in some parameter regimes, a conventional TEBD method without LBO would fail. Furthermore, we introduce and use a ground-state density-matrix renormalization group method for electron-phonon systems using local basis optimization. In our examples, we account for up to ${M}_{\mathrm{ph}}=40$ bare phonons per site by working with $O(10)$ optimal phonon modes.

DOI: 10.1103/physrevb.101.035134

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Charge-density wave phases in quantum materials stem from the complex interplay of electronic and lattice degrees of freedom. Nowadays, various time-resolved spectroscopy techniques allow to actively manipulate such phases and monitor their dynamics in real time. Modeling such nonequilibrium dynamics theoretically is a great challenge and exact methods can usually only treat a small number of atoms and finitely many phonons. We approach the melting of charge-density waves in a Holstein model after a sudden switch-on of the electronic hopping from two perspectives. We prove that in the noninteracting and in the strong-coupling limit, the CDW order parameter on high-dimensional hypercubic lattices obeys a factorization relation for long times, such that its dynamics can be reduced to the one-dimensional case. Secondly, we present numerical results from semiclassical techniques based on the truncated Wigner approximation for two spatial dimensions. A comparison with exact data obtained for a Holstein chain shows that a semiclassical treatment of both the electrons and phonons is required in order to correctly describe the phononic dynamics. This is confirmed, in addition, for a quench in the electron-phonon coupling strength.

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We study the Holstein model of spinless fermions, which at half filling exhibits a quantum phase transition from a metallic Tomonaga-Luttinger liquid phase to an insulating charge-density-wave (CDW) phase at a critical electron-phonon coupling strength. In our work, we focus on the real-time evolution starting from two different types of initial states that are CDW ordered: (i) ideal CDW states with and without additional phonons in the system and (ii) correlated ground states in the CDW phase. We identify the mechanism for CDW melting in the ensuing real-time dynamics and show that it strongly depends on the type of initial state. We focus on the far-from-equilibrium regime and emphasize the role of electron-phonon coupling rather than dominant electronic correlations, thus complementing a previous study of photoinduced CDW melting [H. Hashimoto and S. Ishihara, Phys. Rev. B 96, 035154 (2017)]. The numerical simulations are performed by means of matrix-product-state based methods with a local basis optimization (LBO). Within these techniques, one rotates the local (bosonic) Hilbert spaces adaptively into an optimized basis that can then be truncated while still maintaining a high precision. In this work, we extend the time-evolving block decimation (TEBD) algorithm with LBO, previously applied to single-polaron dynamics, to a half-filled system. We demonstrate that in some parameter regimes, a conventional TEBD method without LBO would fail. Furthermore, we introduce and use a ground-state density-matrix renormalization group method for electron-phonon systems using local basis optimization. In our examples, we account for up to

{M}_{\mathrm{ph}}=40

bare phonons per site by working with

O(10)

optimal phonon modes.

Understanding the influence of vibrational degrees of freedom on transport through a heterostructure poses considerable theoretical and numerical challenges. In this work, we use the density-matrix renormalization group method together with local basis optimization to study the half-filled Holstein model in the presence of a linear potential, either isolated or coupled to tight-binding leads. In both cases, we observe a decay of charge density wave states at a sufficiently strong potential strength. Local basis optimization selects the most important linear combinations of local oscillator states to span the local phonon space. These states are referred to as optimal modes. We show that many of these local optimal modes are needed to capture the dynamics of the decay, that the most significant optimal mode on the initially occupied sites remains well described by a coherent state typical for small polarons, and that those on the initially empty sites deviate from the coherent-state form. Additionally, we compute the current through the structure in the metallic regime as a function of voltage. For small voltages, we reproduce results for the Luttinger parameters. As the voltage is increased, the effect of larger electron-phonon coupling strengths becomes prominent. Further, the most significant optimal mode remains almost unchanged when going from the ground state to the current-carrying state in the metallic regime.

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

T_\mathrm{cdw}

considerably higher than that of the canonical `site-Holstein' model. Using a finite-size scaling analysis of the charge structure factor

S_{\rm cdw}

, we obtain

T_\mathrm{cdw}

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

λ

in the atomic (

t\rightarrow 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

T_\mathrm{cdw}

but also provide insight into the high-temperature crossover between a metallic and bipolaron liquid regime.

We examine the ground-state properties of the one-dimensional Edwards spinless fermion transport model by means of large-scale density-matrix renormalization-group calculations. Determining the single-particle gap and the Tomonaga-Luttinger liquid parameter (

K_ρ

) at zero temperature, we prove the existence of a metal-to-insulator quantum phase transition at one-third band filling. The insulator---established by strong correlation in the background medium---typifies a charge density wave (CDW) that is commensurate with the band filling.

K_ρ=2/9

is very small at the quantum critical point, and becomes

K_ρ^{\rm CDW}=1/9

in the infinitesimally doped three-period CDW, as predicted by the bosonization approach.

Including the previously ignored dispersion of phonons we revisit the metal-insulator transition problem in one-dimensional electron-phonon systems on the basis of a modified spinless fermion Holstein model. Using matrix-product-state techniques we determine the global ground-state phase diagram in the thermodynamic limit for the half-filled band case, and show that in particular the curvature of the bare phonon band has a significant effect, not only on the transport properties characterized by the conductance and the Luttinger liquid parameter, but also on the phase space structure of the model as a whole. While a downward curved (convex) dispersion of the phonons only shifts the Tomonaga-Luttinger-liquid to charge-density-wave quantum phase transition towards stronger EP coupling, an upward curved (concave) phonon band leads to a new phase-separated state which, in the case of strong dispersion, can even completely cover the charge-density wave. Such phase separation does not occur in the related Edwards fermion-boson model.

Transient quantum dynamics in an interacting fermion-phonon system are investigated with a focus on a charge order (CO) melting after a short optical-pulse irradiation and the roles of the quantum phonons in the transient dynamics. A spinless-fermion model in a one-dimensional chain coupled with local phonons is analyzed numerically. The infinite time-evolving block decimation algorithm is adopted as a reliable numerical method for one-dimensional quantum many-body systems. Numerical results for the photoinduced CO melting dynamics without phonons are well interpreted by the soliton picture for the CO domains. This interpretation is confirmed by numerical simulation of an artificial local excitation and the classical soliton model. In the case of large phonon frequencies corresponding to the antiadiabatic condition, CO melting is induced by propagations of the polaronic solitons with the renormalized soliton velocity. On the other hand, in the case of small phonon frequencies corresponding to the adiabatic condition, the first stage of the CO melting dynamics occurs due to the energy transfer from the fermionic to phononic systems, and the second stage is brought about by the soliton motions around the bottom of the soliton band. The analyses provide a standard reference for photoinduced CO melting dynamics in one-dimensional many-body quantum systems.

Charge-density wave phases in quantum materials stem from the complex interplay of electronic and lattice degrees of freedom. Nowadays, various time-resolved spectroscopy techniques allow to actively manipulate such phases and monitor their dynamics in real time. Modeling such nonequilibrium dynamics theoretically is a great challenge and exact methods can usually only treat a small number of atoms and finitely many phonons. We approach the melting of charge-density waves in a Holstein model after a sudden switch-on of the electronic hopping from two perspectives. We prove that in the noninteracting and in the strong-coupling limit, the CDW order parameter on high-dimensional hypercubic lattices obeys a factorization relation for long times, such that its dynamics can be reduced to the one-dimensional case. Secondly, we present numerical results from semiclassical techniques based on the truncated Wigner approximation for two spatial dimensions. A comparison with exact data obtained for a Holstein chain shows that a semiclassical treatment of both the electrons and phonons is required in order to correctly describe the phononic dynamics. This is confirmed, in addition, for a quench in the electron-phonon coupling strength.