One-dimensional Holstein-Hubbard Model Research Articles

A semi-exact study of self-trapping transition in a one-dimensional Holstein-Hubbard model

The nature of self-trapping transition in the one-dimensional extended Holstein-Hubbard model is investigated for both adiabatic and anti-adiabatic regimes. The coherence and correlations of the phonons are incorporated accurately by applying a sequence of unitary transformations and a fully-generalized many-phonon wave function is chosen as the averaging phonon state to obtain an effective electronic problem. The renormalized electronic problem is subsequently treated exactly using the method of Bethe ansatz and the self-trapping transition is shown to be continuous over the entire range of the material parameters.

Quantum-entanglement entropy and double occupancy in a 1-D Holstein-Hubbard model at half-filling

The nature of the cross-over region of the spin-density wave and the charge-density wave phases of the one-dimensional Holstein-Hubbard model is examined at half filling. The vibrational modes have been removed by applying a set of canonical transformations followed by an averaging with a many-phonon state. The resulting effective Hubbard Hamiltonian is dealt exactly by using the method of Bethe-Ansatz to get the ground state energy of the system. The quantum entanglement entropy and double occupancy are calculated at the boundary of the spin and charge density wave phases to confirm the existence of an intervening metallic phase. • 1-D Holstein-Hubbard model is studied using a series of unitary transformations. • Phonon coherence and correlations are incorporated in an accurate way. • A generalized many-phonon state is used to obtain an effective Hubbard model. • Entanglement entropy and double occupancy are calculated. • A broader metallic phase is obtained at the boundary of the CDW-SDW phase.

An intervening metallic phase at the CDW–SDW transition region in the one-dimensional Holstein-Hubbard model at half filling: a semi-exact solution

The one-dimensional Holstein–Hubbard model is analyzed at half filling at the CDW-SDW transition region by using a series of unitary transformations. The phonon degrees of freedom are eliminated by averaging the transformed Hamiltonian with respect to a generalized many-phonon state and the resulting effective electronic Hamiltonian is finally solved exactly by employing the Bethe-ansatz technique. The present variational state leads to a lower ground state energy as compared to those obtained from the previous variational calculations and yields a wider intermediate metallic phase at the SDW-CDW transition region confirming the prediction of Takada and Chatterjee.

Density-Matrix Embedding Theory Study of the One-Dimensional Hubbard-Holstein Model.

We present a density-matrix embedding theory (DMET) study of the one-dimensional Hubbard–Holstein model, which is paradigmatic for the interplay of electron–electron and electron–phonon interactions. Analyzing the single-particle excitation gap, we find a direct Peierls insulator to Mott insulator phase transition in the adiabatic regime of slow phonons in contrast to a rather large intervening metallic phase in the anti-adiabatic regime of fast phonons. We benchmark the DMET results for both on-site energies and excitation gaps against density-matrix renormalization group (DMRG) results and find good agreement of the resulting phase boundaries. We also compare the full quantum treatment of phonons against the standard Born–Oppenheimer (BO) approximation. The BO approximation gives qualitatively similar results to DMET in the adiabatic regime but fails entirely in the anti-adiabatic regime, where BO predicts a sharp direct transition from Mott to Peierls insulator, whereas DMET correctly shows a large intervening metallic phase. This highlights the importance of quantum fluctuations in the phononic degrees of freedom for metallicity in the one-dimensional Hubbard–Holstein model.

One-dimensional Hubbard-Holstein model with finite-range electron-phonon coupling

The Hubbard-Holstein model describes fermions on a discrete lattice, with on-site repulsion between fermions and a coupling to phonons that are localized on sites. Generally, at half-filling, increasing the coupling $g$ to the phonons drives the system towards a Peierls charge density wave state whereas increasing the electron-electron interaction $U$ drives the fermions into a Mott antiferromagnet. At low $g$ and $U$, or when doped, the system is metallic. In one-dimension, using quantum Monte Carlo simulations, we study the case where fermions have a long range coupling to phonons, with characteristic range $\xi$, interpolating between the Holstein and Fr\"ohlich limits. Without electron-electron interaction, the fermions adopt a Peierls state when the coupling to the phonons is strong enough. This state is destabilized by a small coupling range $\xi$, and leads to a collapse of the fermions, and, consequently, phase separation. Increasing interaction $U$ will drive any of these three phases (metallic, Peierls, phase separation) into a Mott insulator phase. The phase separation region is once again present in the $U \ne 0$ case, even for small values of the coupling range.

Density matrix embedding theory for interacting electron-phonon systems

We describe the extension of the density matrix embedding theory (DMET) framework to coupled interacting fermion-boson systems. This provides a frequency-independent, entanglement embedding formalism to treat bulk fermion-boson problems. We illustrate the concepts within the context of the one-dimensional Hubbard-Holstein model, where the phonon bath states are obtained from the Schmidt decomposition of a self-consistently adjusted coherent state. We benchmark our results against accurate density matrix renormalization group calculations.

Quantum phase transition in a one-dimensional Holstein-Hubbard model at half-filling in the thermodynamic limit: A quantum entanglement approach

The quantum phase transition from a spin-density wave phase to a charge-density wave phase is studied within the framework of the one-dimensional Holstein-Hubbard model. The phonons are first eliminated by using a variational phonon state and the effective electronic Hamiltonian is then exactly solved using the Bethe ansatz technique to get the ground state energy. The entanglement entropy is finally calculated to show the possibility of existence of an intervening metallic phase at the cross-over region of the spin-density and charge-density wave phases in the thermodynamic limit at half-filling.

Phonon spectral function of the one-dimensional Holstein-Hubbard model

We use the continuous-time interaction expansion (CT-INT) quantum Monte Carlo method to calculate the phonon spectral function of the one-dimensional Holstein-Hubbard model at half-filling. Our results are consistent with a soft-mode Peierls transition in the adiabatic regime, and the existence of a central peak related to long-range order in the Peierls phase. We explain a previously observed feature at small momenta in terms of a hybridization of charge and phonon excitations. Tuning the system from a Peierls to a metallic phase with a nonzero Hubbard interaction suppresses the central peak, but a significant renormalization of the phonon dispersion remains. In contrast, the dispersion is only weakly modified in the Mott phase. We discuss finite-size effects, the relation to the dynamic charge structure factor, as well as additional sum rules and their implications. Finally, we reveal the existence of a discrete symmetry in a continuum field theory of the Holstein model, which is spontaneously broken in the Peierls phase.

Interplay of charge, spin, and lattice degrees of freedom in the spectral properties of the one-dimensional Hubbard-Holstein model

We calculate the spectral function of the one dimensional Hubbard-Holstein model using the time dependent Density Matrix Renormalization Group (tDMRG), focusing on the regime of large local Coulomb repulsion, and away from electronic half-filling. We argue that, from weak to intermediate electron-phonon coupling, phonons interact only with the electronic charge, and not with the spin degrees of freedom. For strong electron-phonon interaction, spinon and holon bands are not discernible anymore and the system is well described by a spinless polaronic liquid. In this regime, we observe multiple peaks in the spectrum with an energy separation corresponding to the energy of the lattice vibrations (i.e., phonons). We support the numerical results by introducing a well controlled analytical approach based on Ogata-Shiba's factorized wave-function, showing that the spectrum can be understood as a convolution of three contributions, originating from charge, spin, and lattice sectors. We recognize and interpret these signatures in the spectral properties and discuss the experimental implications.

Correlated singlet phase in the one-dimensional Hubbard-Holstein model

We show that a nearest-neighbor singlet phase results (from an effective Hamiltonian) for the one-dimensional Hubbard-Holstein model in the regime of strong electron-electron and electron-phonon interactions and under nonadiabatic conditions ($t/{\ensuremath{\omega}}_{0}\ensuremath{\leqslant}1$). By mapping the system of nearest-neighbor singlets at a filling ${N}_{p}/N$ onto a hard-core-boson (HCB) $t$-$V$ model at a filling ${N}_{p}/(N\ensuremath{-}{N}_{p})$, we demonstrate explicitly that superfluidity and charge density wave (CDW) occur mutually exclusively with the diagonal long range order manifesting itself only at one-third filling. Furthermore, we also show that the Bose-Einstein condensate (BEC) occupation number ${n}_{0}$ for the singlet phase, similar to the ${n}_{0}$ for a HCB tight binding model, scales as $\sqrt{N}$; however, the coefficient of $\sqrt{N}$ in the ${n}_{0}$ for the interacting singlet phase is numerically demonstrated to be smaller.

Note on the One-Dimensional Holstein-Hubbard Model

The one-dimensional Holstein-Hubbard model is studied. We show the uniqueness of the ground state and the ordering of energy levels.

Phase diagram of the one-dimensional Hubbard-Holstein model at quarter filling

We derive an effective Hamiltonian for the one-dimensional Hubbard-Holstein model, valid in a regime of both strong electron-electron (e-e) and electron-phonon (e-ph) interactions and in the nonadiabatic limit ($t/{\ensuremath{\omega}}_{0}\ensuremath{\le}1$), by using a nonperturbative approach. We obtain the phase diagram at quarter filling by employing a modified Lanczos method and studying various density-density correlations. The spin-spin AF (antiferromagnetic) interactions and nearest-neighbor repulsion, resulting from the e-e and the e-ph interactions, respectively, are the dominant terms (compared to hopping) and compete to determine the various correlated phases. As e-e interaction $(U/t)$ is increased, the system transits from an AF cluster to a correlated singlet phase through a discontinuous transition at all strong e-ph couplings $2\ensuremath{\le}g\ensuremath{\le}3$ considered. At higher values of $U/t$ and moderately strong e-ph interactions ($2\ensuremath{\le}g\ensuremath{\le}2.6$), the singlets break up to form an AF order and then to a paramagnetic order all in a single sublattice; whereas at larger values of $g$ ($>$$2.6$), the system jumps directly to the spin disordered charge-density-wave (CDW) phase.

Variational cluster approximation study of the one-dimensional Holstein-Hubbard model at half filling

The half-filled one-dimensional Holstein-Hubbard model presents, at zero temperature, a charge-density-wave (CDW) phase and a Mott insulator phase. Recent results have shown that the transition from one phase to the other might proceed through an intermediate metallic phase. In this work, we determine the CDW phase boundary using the variational cluster approximation. Using exact diagonalization and cluster perturbation theory, we study both the pair susceptibility and the spectral gaps in the non-CDW part of the phase diagram. We cannot rule out the existence of an intermediate metallic phase.

Existence of an Intermediate Metallic Phase at the SDW-CDW Crossover Region in the One-Dimensional Holstein-Hubbard Model at Half-Filling

The Holstein-Hubbard model serves as a useful framework to investigate this interplay between the phonon-induced electron-electron attractive interaction and the direct Coulomb repulsion and can afford interesting phase diagrams due to competition among charge-density wave (CDW), spin-density wave (SDW), and superconductivity. However the detailed nature of the CDW-SDW transition is still not very well known. It is generally believed that the system undergoes a direct insulator to insulator transition from CDW to SDW with the increase of the on-site Coulomb repulsion for a given strength of the electron-phonon coupling and this is the main bottleneck for the polaronic/bipolaronic mechanism of high-temperature superconductivity. We have recently made an investigation to study the nature of the transition from SDW phase to CDW phase within the framework of a one-dimensional Holstein-Hubbard model at half-filling using a variational method. We find that an intervening metallic phase may exist at the crossover region of the CDW-SDW transition. We have also observed that if the anharmonicity of the phonons is taken into account, this metallic phase widens and the polarons become more mobile, which is a more favorable situation from the point of view of superconductivity. We shall finally show that an improved variational calculation widens the metallic phase and makes the polarons more mobile, which reconfirms the existence of the intermediate metallic phase at the SDW-CDW crossover region.

Phase diagram for the one-dimensional Hubbard-Holstein model: A density-matrix renormalization group study

Phase diagram of the Hubbard-Holstein model in the coexistence of electron-electron and electron-phonon interactions has been theoretically obtained with the density-matrix renormalization group method for one-dimensional systems, where an improved warm-up (the recursive sweep) procedure has enabled us to calculate various correlation functions. We have examined the cases of (i) the systems half-filled by electrons for the full parameter space spanned by the electron-electron and electron-phonon coupling constants and the phonon frequency, (ii) non-half-filled system, and (iii) trestle lattice. For (i), we have detected a region where both the charge and on-site pairing correlations decay with power laws in real space, which suggests a metallic behavior. While pairing correlations are not dominant in (i), we have found that they become dominant as the system is doped in (ii) or as the electronic band structure is modified (with a broken electron-hole symmetry) in (iii) in certain parameter regions.

Phase diagram of the one-dimensional Hubbard-Holstein model at half and quarter filling

The Hubbard-Holstein model is one of the simplest to incorporate both electron-electron and electron-phonon interactions. In one dimension at half filling, the Holstein electron-phonon coupling promotes on-site pairs of electrons and a Peierls charge-density wave, while the Hubbard on-site Coulomb repulsion $U$ promotes antiferromagnetic correlations and a Mott insulating state. Recent numerical studies have found a possible third intermediate phase between Peierls and Mott states. From direct calculations of charge and spin susceptibilities, we show that (i) as the electron-phonon coupling is increased, first a spin gap opens, followed by the Peierls transition. Between these two transitions, the metallic intermediate phase has a spin gap, no charge gap, and properties similar to the negative-$U$ Hubbard model. (ii) The transitions between Mott/intermediate and intermediate/Peierls states are of the Kosterlitz-Thouless form. (iii) For larger $U$, the two transitions merge at a tricritical point into a single first-order Mott/Peierls transition. In addition, we show that an intermediate phase also occurs in the quarter-filled model.

Retardation effects in the Holstein-Hubbard chain at half filling

The ground-state phase diagram of the half filled one-dimensional Holstein-Hubbard model contains a charge-density-wave (CDW) phase, driven by the electron-phonon (e-ph) coupling, and a spin-density-wave (SDW) phase, driven by the on-site electron-electron (e-e) repulsion. Recently, the existence of a third phase, which is metallic and lies in a finite region of parameter space between these two gapped phases, has been claimed. We study this claim using a renormalization-group method for interacting electrons that has been extended to include also e-ph couplings. Our method [Tsai et al., Phys. Rev. B 72, 054531 (2005); Philos. Mag. B 86, 2631 (2006)] treats e-e and e-ph interactions on an equal footing and takes retardation effects fully into account. We find a direct transition between the SDW and CDW states. We study the effects of retardation, which are particularly important near the transition, and find that umklapp processes at finite frequencies drive the CDW instability close to the transition.

Electron-phonon coupling and spin-charge separation in one-dimensional Mott insulators

We examine the single-particle excitation spectrum in the one-dimensional Hubbard-Holstein model at half-filling by performing the dynamical density matrix renormalization group (DDMRG) calculation. The DDMRG results are interpreted as superposition of spectra for a spinless carrier dressed with phonons. The superposition is a consequence of robustness of the spin-charge separation against electron-phonon coupling. The separation is in contrast to the coupling between phonon and spin degrees of freedom in two-dimensional systems. We discuss implication of the results of the recent angle-resolved photoemission spectroscopy measurements on SrCuO${}_{2}$.

Effect of electron–phonon coupling on spin–charge separation in one-dimensional strongly correlated electron systems

We examine the single-particle excitation spectrum in the one-dimensional Hubbard–Holstein model at half-filling by performing the dynamical density matrix renormalization group calculation. We find that the spin–charge separation is robust against the electron–phonon coupling, although both of the spinon and holon branches are affected by phonons. We propose an effective model for the spectrum that is defined by a superposition of spectra for the Holstein model.

Temperature and quantum phonon effects on Holstein-Hubbard bipolarons

The one-dimensional Holstein-Hubbard model with two electrons of opposite spin is studied using an extension of a recently developed quantum Monte Carlo method, and a very simple yet rewarding variational approach, both based on a canonically transformed Hamiltonian. The quantum Monte Carlo method yields very accurate results in the regime of small but finite phonon frequencies, characteristic of many strongly correlated materials such as, e.g., the cuprates and the manganites. The influence of electron-electron repulsion, phonon frequency and temperature on the bipolaron state is investigated. Thermal dissociation of the intersite bipolaron is observed at high temperatures, and its relation to an existing theory of the manganites is discussed.