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arXiv:cond-mat/0602249 · Physical Review B

Spectral properties of Holstein and breathing polarons

Cyrill Slezak, Alexandru Macridin, G. A. Sawatzky, M. Jarrell, Thomas Maier

Published May 31, 2006• 33 citations
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Abstract

We calculate the spectral properties of the one-dimensional Holstein and breathing polarons using the self-consistent Born approximation. The Holstein model electron-phonon coupling is momentum independent while the breathing coupling increases monotonically with the phonon momentum. We find that for a linear or tight binding electron dispersion: (i) for the same value of the dimensionless coupling the quasiparticle renormalization at small momentum in the breathing polaron is much smaller, (ii) the quasiparticle renormalization at small momentum in the breathing polaron increases with phonon frequency unlike in the Holstein model where it decreases, and (iii) in the Holstein model the quasiparticle dispersion displays a kink and a small gap at an excitation energy equal to the phonon frequency ${\ensuremath{\omega}}_{0}$ while in the breathing model it displays two gaps, one at excitation energy ${\ensuremath{\omega}}_{0}$ and another one at $2{\ensuremath{\omega}}_{0}$. These differences have two reasons: first, the momentum of the relevant scattered phonons increases with increasing polaron momentum and second, the breathing bare coupling is an increasing function of the phonon momentum. These result in an effective electron-phonon coupling for the breathing model which is an increasing function of the total polaron momentum, such that the small momentum polaron is in the weak coupling regime while the large momentum one is in the strong coupling regime. However, the first reason does not hold if the free electron dispersion has low energy states separated by large momentum, as in a higher dimensional system, for example, in this situation the difference between the two models becomes less significant.

DOI
10.1103/physrevb.73.205122

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We calculate the spectral properties of the one-dimensional Holstein and breathing polarons using the self-consistent Born approximation. The Holstein model electron-phonon coupling is momentum independent while the breathing coupling increases monotonically with the phonon momentum. We find that for a linear or tight binding electron dispersion: (i) for the same value of the dimensionless coupling the quasiparticle renormalization at small momentum in the breathing polaron is much smaller, (ii) the quasiparticle renormalization at small momentum in the breathing polaron increases with phonon frequency unlike in the Holstein model where it decreases, and (iii) in the Holstein model the quasiparticle dispersion displays a kink and a small gap at an excitation energy equal to the phonon frequency \ensuremathω0{\ensuremath{\omega}}_{0}\ensuremathω0​ while in the breathing model it displays two gaps, one at excitation energy \ensuremathω0{\ensuremath{\omega}}_{0}\ensuremathω0​ and another one at 2\ensuremathω02{\ensuremath{\omega}}_{0}2\ensuremathω0​. These differences have two reasons: first, the momentum of the relevant scattered phonons increases with increasing polaron momentum and second, the breathing bare coupling is an increasing function of the phonon momentum. These result in an effective electron-phonon coupling for the breathing model which is an increasing function of the total polaron momentum, such that the small momentum polaron is in the weak coupling regime while the large momentum one is in the strong coupling regime. However, the first reason does not hold if the free electron dispersion has low energy states separated by large momentum, as in a higher dimensional system, for example, in this situation the difference between the two models becomes less significant.
We investigate numerically various properties of the one-dimensional (1D) breathing-mode polaron. We use an extension of a variational scheme to compute the energies and wave functions of the two lowest-energy eigenstates for any momentum, as well as a scheme to compute directly the polaron's Green's function. We contrast these results with the results for the 1D Holstein polaron. In particular, we find that the crossover from a large to a small polaron is significantly sharper. Unlike for the Holstein model, at moderate and large couplings, the breathing-mode polaron dispersion has nonmonotonic dependence on the polaron momentum kkk. Neither of these aspects is revealed by a previous study based on the self-consistent Born approximation.
The phonon spectral function of the one-dimensional Holstein model is obtained within weak and strong-coupling approximations based on analytical self-energy calculations. The characteristic excitations found in the limit of small charge-carrier density are related to the known (electronic) spectral properties of Holstein polarons such as the polaron band dispersion. Particular emphasis is laid on the different physics occurring in the adiabatic and anti-adiabatic regimes, respectively. Comparison is made with a cluster approach exploiting exact numerical results on small systems to yield an approximation for the thermodynamic limit. This method, similar to cluster perturbation theory, confirms the analytical findings, and yields accurate results also in the intermediate-coupling regime.
The phonon spectral function of the one-dimensional Holstein model is obtained within weak and strong-coupling approximations based on analytical self-energy calculations.The characteristic excitations found in the limit of small charge-carrier density are related to the known (electronic) spectral properties of Holstein polarons such as the polaron band dispersion.Particular emphasis is laid on the different physics occurring in the adiabatic and antiadiabatic regimes, respectively.Comparison is made with a cluster approach exploiting exact numerical results on small systems to yield an approximation for the thermodynamic limit.This method, similar to cluster perturbation theory, confirms the analytical findings, and yields accurate results also in the intermediate-coupling regime.
We compute the Holstein polaron spectral function on a one-dimensional ring using the finite-temperature TTT Lanczos method. With increasing TTT additional features in the spectral function emerge even at temperatures below the phonon frequency. We observe a substantial spread of the spectral weight towards lower frequencies and the broadening of the quasiparticle (QP) peak. In the weak-coupling regime the QP peak merges with the continuum in the high-TTT limit. In the strong-coupling regime the main features of the low-TTT spectral function remain detectable up to the highest TTT used in our calculations. The effective polaron mass shows a nonmonotonic behavior as a function of TTT at small phonon frequency but increases with TTT at larger frequencies. The self-energy remains kkk independent even at elevated TTT in the frequency range corresponding to the polaron band, while at higher frequencies it develops a distinguishable kkk dependence. Analytical expressions for the first few frequency moments are derived, and they agree well with those extracted from numerical calculations in a wide-TTT regime.
Three different approaches to correlated electron systems are presented.(i)The single impurity Anderson model is solved by a semi-analytical approach based on the flow equation method.(ii)A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced.An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength of the correlations on the respective scale.(iii) The spectral properties of the one-dimensional Holstein and breathing polaron models using the self-consistent Born approximation are presented.4.10 a) Energy levels for zero coupling (g = 0).The solid line shows the non-interacting electron dispersion, the dashed ones are one phonon + one electron states and the dotted one two phonons + one electron, etc. k 1 is the momentum where the electron dispersion reaches ω 0 and has the most significant contribution to the scattering at the first phonon threshold.k 2 is the value of momentum with significant contribution to the scattering at the second phonon threshold.b) For the polaron with momentum k the scattering with momentum q has a significant contribution.Although the polaron momentum is close to k F , thus k a = k -k F is small, q = k a + k b is large because k b which connects two points on the Fermi surface can be large. . . . . . . . . . .
We study the impact of the many-body effects on the phonon spectral function of Holstein polaron in one-dimension in the antiadiabatic regime by incorporating the contributions from the electron self-energy and vertex corrections within a weak-coupling approach that respects the charge-conserving Ward identity. We find that while the polaronic spectral weight is suppressed due to contribution from the electron self-energy, on the other hand, the same is enhanced due to contribution from the vertex corrections. While strength of both the contributions increases with increasing the wave vector ($\q$) of phonons, they nearly cancel each other for the small-$\q$ modes so that the polaronic spectral weight is weakly affected due to the many-body effects. For the large-$\q$ modes near the zone boundary, the net many-body correction is dominated by the contribution of the electron self-energy which increases faster in comparison to that of the vertex corrections with increasing the wave vector thereby resulting in a significant suppression of the polaronic spectral weight. We find that while the weak-coupling perturbative approach provides a reliable estimation of the impact of the many-body effects deep inside the antiadibatic regime, the renormalization of quasiparticle spectrum must be taken into account for an accurate estimation when the phonon energy approaches the electronic bandwidth.