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arXiv:cond-mat/0605643 · Europhysics Letters (EPL)

Dominant particle-hole contributions to the phonon dynamics in the spinless one-dimensional Holstein model

Steffen Sykora, A. Hübsch, K. W. Becker

Published Oct 17, 2006• 16 citations
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Abstract

In the spinless Holstein model at half-filling the coupling of electrons to phonons is responsible for a phase transition from a metallic state at small coupling to a Peierls distorted insulated state when the electron-phonon coupling exceeds a critical value. For the adiabatic case of small phonon frequencies, the transition is accompanied by a phonon softening at the Brillouin-zone boundary whereas a hardening of the phonon mode occurs in the anti-adiabatic case. The phonon dynamics studied in this letter do not only reveal the expected renormalization of the phonon modes but also show remarkable additional contributions due to electronic particle-hole excitations.

DOI
10.1209/epl/i2006-10327-x

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In the spinless Holstein model at half-filling the coupling of electrons to phonons is responsible for a phase transition from a metallic state at small coupling to a Peierls distorted insulated state when the electron-phonon coupling exceeds a critical value. For the adiabatic case of small phonon frequencies, the transition is accompanied by a phonon softening at the Brillouin-zone boundary whereas a hardening of the phonon mode occurs in the anti-adiabatic case. The phonon dynamics studied in this letter do not only reveal the expected renormalization of the phonon modes but also show remarkable additional contributions due to electronic particle-hole excitations.
We investigate the influence of the electron-phonon coupling in the one-dimensional spinless Holstein model at half-filling using both a recently developed projector-based renormalization method (PRM) and an refined exact diagonalization technique in combination with the kernel polynomial method. At finite phonon frequencies the system shows a metal-insulator transition accompanied by the appearance of a Peierls distorted state at a finite critical electron-phonon coupling. We analyze the opening of a gap in terms of the (inverse) photoemission spectral functions which are evaluated in both approaches. Moreover, the PRM approach reveals the softening of a phonon at the Brillouin-zone boundary which can be understood as precursor effect of the gap formation.
We study the one-dimensional Holstein model with spin-12\frac{1}{2}21​ electrons at half filling. Ground-state properties are calculated for long chains with great accuracy using the density-matrix renormalization-group method and extrapolated to the thermodynamic limit. We show that for small electron-phonon coupling or large phonon frequency, the insulating Peierls ground state predicted by mean-field theory is destroyed by quantum lattice fluctuations and that the system remains in a metallic phase with a nondegenerate ground state and power-law electronic and phononic correlations. When the electron-phonon coupling becomes large or the phonon frequency small, the system undergoes a transition to an insulating Peierls phase with a twofold degenerate ground state, long-range charge-density-wave order, a dimerized lattice structure, and a gap in the electronic excitation spectrum.
We re-examine the Peierls insulator to Mott insulator transition scenario in the one-dimensional Holstein-Hubbard model where, at half-filling, electron-phonon and electron-electron interactions compete for establishing charge- and spin-density-wave states, respectively. By means of large-scale density-matrix renormalization group calculations we determine the spin, single-particle and two-particle excitation gaps and prove —in the course of a careful finite-size scaling analysis— recent claims for an intervening metallic phase in the weak-coupling regime. We show that for large phonon frequencies the metallic region is even more extended than previously expected, and subdivided into ordinary Luttinger-liquid and bipolaronic-liquid phases.
The quantum phase transition between a repulsive Luttinger liquid and an insulating Peierls state is studied in the framework of the one-dimensional spinless Holstein model. We focus on the adiabatic regime but include the full quantum dynamics of the phonons. Using continuous-time quantum Monte Carlo simulations, we track, in particular, the dynamic charge structure factor and the single-particle spectrum across the transition. With increasing electron-phonon coupling, the dynamic charge structure factor reveals the emergence of a charge gap and a clear signature of phonon softening at the zone boundary. The single-particle spectral function evolves continuously across the transition. Hybridization of the charge and phonon modes of the Luttinger liquid description leads to two modes, one of which corresponds to the coherent polaron band. This band acquires a gap upon entering the Peierls phase, whereas the other mode constitutes the incoherent, high-energy spectrum with backfolded shadow bands. Coherent polaronic motion is a direct consequence of quantum lattice fluctuations. In the strong-coupling regime, the spectrum is described by the static, mean-field limit. Importantly, whereas finite electron density in general leads to screening of polaron effects, the latter reappear at half-filling due to charge ordering and lattice dimerization.
Summary: The interplay of charge, spin and lattice degrees of freedom is studied for quasi-one-dimensional electron and spin systems coupled to quantum phonons. Special emphasis is put on the influence of the lattice dynamics on the Peierls transition. Using exact diagonalization techniques the ground-state and spectral properties of the Holstein model of spinless fermions and of a frustrated Heisenberg model with magneto-elastic coupling are analyzed on finite chains. In the non-adiabatic regime a (T = 0) quantum phase transition from a gapless Luttinger-liquid/spin-fluid state to a gapped dimerized phase occurs at a nonzero critical value of the electron/spin-phonon interaction. To study the nature of the spin-Peierls transition at finite temperatures for the infinite system, an alternative Green’s function approach is applied to the magnetostrictive XY model. With increasing phonon frequency the structure factor shows a remarkable crossover from soft-mode to central-peak behaviour. The results are discussed in relation to recent experiments on CuGeO3. 1
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.