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Physical review. B, Condensed matter

Effect of quantum lattice fluctuations on the dimerized ground state of the Takayama-Lin-Liu-Maki model

Hongxing Zheng, D. L. Lin, Thomas F. George

Published Feb 1, 1996• 1 citation
Publisher

Abstract

The effect of quantum lattice fluctuations on the dimerized ground state is studied in the half-filled-band Takayama-Lin-Liu-Maki model. The nonadiabatic effect due to finite phonon frequency ${\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}$\ensuremath{\gtrsim}0 is treated through an energy-dependent electron-phonon scattering function \ensuremath{\delta}(${\mathit{k}}^{\ensuremath{'}}$,k) introduced by means of a unitary transformation. This leads to a weakening of the effective (adiabatic) potential stabilizing the dimerized state and results in four-fermion interaction. By decoupling of the electronic correlations we show that our approach gives a good description of the continuous variation of the dimerization as functions of the dimensionless coupling constant ${\mathit{g}}^{2}$ and the phonon frequency ${\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}$ when the ratio ${\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}$/\ensuremath{\pi}t (t is the electron hopping integral) is not large. Our results show that, at least in the weak-coupling limit, quantum lattice fluctuations change the functional dependence of the dimerization parameter ${\mathit{m}}_{\mathit{p}}$ on the coupling constant even if the ratio ${\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}$/\ensuremath{\pi}t is small (but finite). In the spin-1/2 case our result is the same as that predicted by Fradkin and Hirsch. But in the spinless case we still predict a long-range dimerization order even if the coupling is weak and ${\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}$/\ensuremath{\pi}t is finite. In the large ${\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}$ (antiadiabatic) limit we show that our effective Hamiltonian becomes an n-component Gross-Neveu model and the ratio ${\mathit{m}}_{\mathit{p}}$(${\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}$=\ensuremath{\infty})/${\mathit{m}}_{\mathit{p}}$(${\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}$=0) is equal to 1/cosh(\ensuremath{\pi}/2${\mathit{ng}}^{2}$) (n=1: spinless; n=2: spin-1/2). By using the same input parameters as those of some previous authors we get a 7.2% reduction of the dimerization parameter ${\mathit{m}}_{\mathit{p}}$ compared with the adiabatic value. \textcopyright{} 1996 The American Physical Society.

DOI
10.1103/physrevb.53.2463

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The effect of quantum lattice fluctuations on the dimerized ground state is studied in the half-filled-band Takayama-Lin-Liu-Maki model. The nonadiabatic effect due to finite phonon frequency \ensuremathω2kF{\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}\ensuremathω2kF​​\ensuremath{\gtrsim}0 is treated through an energy-dependent electron-phonon scattering function \ensuremath{\delta}(k\ensuremath′{\mathit{k}}^{\ensuremath{'}}k\ensuremath′,k) introduced by means of a unitary transformation. This leads to a weakening of the effective (adiabatic) potential stabilizing the dimerized state and results in four-fermion interaction. By decoupling of the electronic correlations we show that our approach gives a good description of the continuous variation of the dimerization as functions of the dimensionless coupling constant g2{\mathit{g}}^{2}g2 and the phonon frequency \ensuremathω2kF{\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}\ensuremathω2kF​​ when the ratio \ensuremathω2kF{\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}\ensuremathω2kF​​/\ensuremath{\pi}t (t is the electron hopping integral) is not large. Our results show that, at least in the weak-coupling limit, quantum lattice fluctuations change the functional dependence of the dimerization parameter mp{\mathit{m}}_{\mathit{p}}mp​ on the coupling constant even if the ratio \ensuremathω2kF{\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}\ensuremathω2kF​​/\ensuremath{\pi}t is small (but finite). In the spin-1/2 case our result is the same as that predicted by Fradkin and Hirsch. But in the spinless case we still predict a long-range dimerization order even if the coupling is weak and \ensuremathω2kF{\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}\ensuremathω2kF​​/\ensuremath{\pi}t is finite. In the large \ensuremathω2kF{\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}\ensuremathω2kF​​ (antiadiabatic) limit we show that our effective Hamiltonian becomes an n-component Gross-Neveu model and the ratio mp{\mathit{m}}_{\mathit{p}}mp​(\ensuremathω2kF{\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}\ensuremathω2kF​​=\ensuremath{\infty})/mp{\mathit{m}}_{\mathit{p}}mp​(\ensuremathω2kF{\mathrm{\ensuremath{\omega}}}_{2{\mathit{k}}_{\mathit{F}}}\ensuremathω2kF​​=0) is equal to 1/cosh(\ensuremath{\pi}/2ng2{\mathit{ng}}^{2}ng2) (n=1: spinless; n=2: spin-1/2). By using the same input parameters as those of some previous authors we get a 7.2% reduction of the dimerization parameter mp{\mathit{m}}_{\mathit{p}}mp​ compared with the adiabatic value. \textcopyright{} 1996 The American Physical Society.
Using a one-dimensional antiferromagnetic Heisenberg chain model with spin-phonon interaction, the effects of quantum lattice fluctuations on the phase diagram and correlation functions in the ground state of the spin-Peierls system are investigated by developing an analytical approach based on the unitary transformation method. To study the nonadiabatic case, the Green's function method is used to implement the perturbation treatment. We show that when the spin-phonon coupling constant decreases or phonon frequency increases, the lattice dimerization and the spin dimerization gap decrease gradually. At some finite critical value, the Peierls dimerization is destroyed by the quantum lattice fluctuations and the system becomes gapless. The inverse-square-root singularity of the density of states at the gap edge in the adiabatic case disappears because of the nonadiabatic effect, which is consistent with the measurement of the optical absorption spectrum in quasi-one-dimensional spin-Peierls systems. The dimerization gap is much more reduced by the quantum lattice fluctuations than the spin dimer order parameter is. This could result in a true spin dimerization gap that is smaller than the activation energy of the optical absorption spectrum.
The effect of quantum lattice fluctuations is investigated in a half-filled one-dimensional Peierls-Hubbard model. The nonadiabatic effects due to finite phonon frequency \ensuremath{\omega} are treated by introducing the polaronic transformation and the squeezed-phonon state. The electronic correlations are treated by means of a modified Gutzwiller approach and a unified description for the long-range charge-density-wave (CDW) ordering state and the short-range antiferromagnetic correlated state has been developed. The main result is a rather good description of the continuous variation of the dimerization as functions of the Hubbard U and \ensuremath{\omega} is given, which is in good agreement with that of the numerical simulations. The results of the squeezed-polaron theory are shown to be better than those of the ordinary polaron theory. A continuous phase transition is found between the long-range CDW ordering state and the short-range antiferromagnetic correlated state with a transition point different from the prediction of the Hartree-Fock decoupling. The effect of quantum lattice fluctuations on the transition point is also discussed.
The effect of quantum fluctuations of the phonon field on the ground-state character of one-dimensional electron-phonon systems is studied with a numerical simulation technique. Two different electron-phonon models are studied, both for spinless and spin-\textonehalf{} electrons, in the half-filled-band case. In both models, it is found that in the spinless case quantum fluctuations destroy the long-range dimerization order for small electron-phonon coupling constant $\ensuremath{\lambda}$. For the spin-\textonehalf{} case, the results are consistent with the Peierls transition occurring at $\ensuremath{\lambda}=0$.
An analytical approach, based on the unitary transformation method, has been developed to study the effect of quantum lattice fluctuations on the ground state of an XY\mathrm{XY}XY spin-Peierls chain, which is equivalent to the spinless Su-Schrieffer-Heeger model in half-filling after the Jordan-Wigner transformation. We show that when the spin-phonon coupling constant ${\ensuremath{\alpha}}^{2}/4K$ decreases or the phonon frequency ${\ensuremath{\omega}}_{\ensuremath{\pi}}$ increases, the lattice dimerization and the gap in the fermion spectrum decrease gradually. At some critical value $({\ensuremath{\alpha}}^{2}{/4K)}_{c}$ or ${\ensuremath{\omega}}_{\ensuremath{\pi}c},$ the system becomes gapless and the lattice dimerization disappears. This can be attributed to the fact that the ground state fails to develop the spin-Peierls long-range order because of the quantum lattice fluctuations.
We study the nature of the ground state of a one-dimensional electron-phonon model for molecular crystals: The phonons are assumed dispersionless and couple to the local electronic density. We consider the half-filled-band sector and discuss the stability of the Peierls-dimerized ground state as a function of the phonon frequency ($\ensuremath{\omega}$), electron-phonon coupling constant ($\ensuremath{\lambda}$), and number of components of the electron spin (nnn). First, we discuss the properties of the model in the limiting cases of zero frequency and infinite frequency. We then perform a strong coupling expansion which maps the system onto a spinless fermion model with nearest-neighbor repulsion for both spinless and spin-\textonehalf{} electrons, but with different parameters in both cases. Finally, we perform a numerical study of the system using a Monte Carlo technique. We study the behavior of the order parameter and of correlation functions for various points in parameter space. We also perform a finite-size---scaling analysis of the numerical data. The conclusions of our study are the following: For the case of spinless electrons, there exists always a disordered phase for small coupling constant, and the system undergoes an infinite-order transition to a Peierls-dimerized state as the coupling constant increases beyond a critical value. The phase diagram is divided between a disordered and an ordered region by a line that connects the points ($\ensuremath{\omega}=0$, $\ensuremath{\lambda}=0$) and ($\ensuremath{\omega}=\ensuremath{\infty}$, $\ensuremath{\lambda}=\ensuremath{\infty}$). For the case of spin-\textonehalf{} electrons, the system is dimerized for arbitrary $\ensuremath{\lambda}$ and $\ensuremath{\omega}$ except in the limit $\ensuremath{\omega}=\ensuremath{\infty}$.
We study the nature of the ground state of the Su-Schrieffer-Heeger model for electron-phonon interactions in one dimension in the half-filled-band case. We consider the cases of spinless electrons (n=1n=1n=1) and spin-\textonehalf{} electrons (n=2n=2n=2), and discuss the stability of the Peierls-dimerized ground state as a function of the ionic mass and electron-phonon coupling constant. We first consider the zero-mass limit of the theory and extend our results to finite mass using renormalization-group arguments. For spinless electrons, it is found that quantum fluctuations destroy the long-range dimerization order for the small electron-phonon coupling constant if the ionic mass is finite. For spin-\textonehalf{} electrons, the system is dimerized for an arbitrary coupling constant and phonon frequency. Renormalization-group trajectories show that the low-energy behavior of the system is governed by the zero-mass limit of the theory, an nnn-component Gross-Neveu model. Monte Carlo simulations are performed for the model at finite phonon frequencies, and the results are compared with the static limit result. We study in particular the set of parameters appropriate for polyacetylene and find a 15% reduction in the phonon order parameter due to fluctuations of the phonon field. A finite-size scaling analysis of the numerical data for the cases n=1and2n=1 \mathrm{and} 2n=1and2 is performed, which confirms the results obtained from the renormalization-group analysis.