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arXiv:0707.1049 · Europhysics Letters (EPL)

Holstein polaron: The effect of coupling to multiple-phonon modes

Lucian Covaci, Mona Berciu

Published Nov 2, 2007• 23 citations
arXivHTMLPDF

Abstract

We investigate the effects of coupling to multiple-phonon modes on the properties of a Holstein polaron. To this end, we generalize the Momentum Average approximations MA (0) and MA (1) to deal with multiple-phonon modes. As for a single-phonon mode, these approximations are found to be numerically very efficient. They become exact for very weak or very strong couplings, and are highly accurate in the intermediate regimes, e.g. the spectral weights obey exactly the first six, respectively eight, sum rules. Our results show that the effect on ground-state properties is cumulative in nature. As a result, if the effective coupling to one mode is much larger than to all the others, this mode effectively determines the ground-state properties. However, even very weak coupling to a second phonon mode has important non-perturbational effects on the higher-energy spectrum, in particular on the dispersion and the phonon statistics of the polaron band. This has important consequences on the analysis and interpretation of data for real materials.

DOI
10.1209/0295-5075/80/67001

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•Jan 1, 2011•1 citation
We investigate the effects of coupling to multiple-phonon modes on the properties of a Holstein polaron. To this end, we generalize the Momentum Average approximations MA (0) and MA (1) to deal with multiple-phonon modes. As for a single-phonon mode, these approximations are found to be numerically very efficient. They become exact for very weak or very strong couplings, and are highly accurate in the intermediate regimes, e.g. the spectral weights obey exactly the first six, respectively eight, sum rules. Our results show that the effect on ground-state properties is cumulative in nature. As a result, if the effective coupling to one mode is much larger than to all the others, this mode effectively determines the ground-state properties. However, even very weak coupling to a second phonon mode has important non-perturbational effects on the higher-energy spectrum, in particular on the dispersion and the phonon statistics of the polaron band. This has important consequences on the analysis and interpretation of data for real materials.
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 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.
In this work we present a highly efficient and accurate analytical approximation for the Green's function of a polaron: the momentum average (MA) approximation. It is obtained by summing all of the self-energy diagrams, but with each diagram averaged over the momenta of its free propagators. The result becomes exact for both zero bandwidth and for zero electron-phonon coupling, and is accurate everywhere in the parameter space. The approximation is first used to investigate the Holstein model. A detailed analysis of its accuracy is provided through diagrammatics and spectral weight sum rules. It is shown that the resulting Green's function satisfies exactly the first six spectral weight sum rules, and all higher order sum rules are satisfied with great accuracy. Comparison with numerical data also confirms this accuracy. We then show how to improve the MA approximation by systematically improving the accuracy of the self-energy diagrams in such a way that they can still all be summed efficiently. This allows us to fix some of the problems of the zeroth-order MA approximation. The quantitative agreement with numerical data is also improved. Next, we generalize the MA approximation to study the properties of models with momentum-dependent electron-phonon coupling, and then show that further improvements can be obtained based on variational considerations, using the 1D breathing-mode Hamiltonian as a specific example. For example, by using this variational MA, we obtain ground state energies within at most 0.3% error of the numerical data. Finally, we study the effects of a nearby surface on the spectral weight of a Holstein polaron. The broken translational symmetry is accounted for without any additional approximations, and the resulting inhomogeneous MA approximation continues to be accurate for all coupling strengths. We show that the surface changes properties significantly, with bulk values being recovered only very far away from it. We find that the electron-phonon coupling gives rise to an additional surface potential which is responsible for binding surface states even when they are not normally expected. These results demonstrate that interpretation in terms of bulk properties of spectroscopic data sensitive only to a few surface layers is not straightforward.
We utilize an exact variational numerical procedure to calculate the ground state properties of a polaron in the presence of a Rashba-like spin-orbit interaction. Our results corroborate previous work performed with the momentum average approximation and with weak-coupling perturbation theory. We find that spin-orbit coupling increases the effective mass in the regime with weak electron-phonon coupling, and decreases the effective mass in the regimes of intermediate and strong electron-phonon coupling. Analytical strong-coupling perturbation theory results confirm our numerical results in the small-polaron regime. A large amount of spin-orbit coupling can lead to a significant lowering of the polaron effective mass.
Many condensed matter problems involve a particle coupled to its environment. The polaron, originally introduced to describe electrons in a polarizable medium, describes a particle coupled to a bosonic field. The Holstein polaron model, although simple, including only optical Einstein phonons and an interaction that couples them to the electron density, captures almost all of the standard polaronic properties. We herein investigate polarons that differ significantly from this behaviour. We study a model with phonon-modulated hopping, and find a radically different behaviour at strong couplings. We report a sharp transition, not a crossover, with a diverging effective mass at the critical coupling. We also look at a model with acoustic phonons, away from the perturbative limit, and again discover unusual polaron properties. Our work relies on the Bold Diagrammatic Monte Carlo (BDMC) method, which samples Feynman diagrammatic expansions efficiently, even those with weak sign problems. Proposed by Prokof'ev and Svistunov, it is extended to lattice polarons for the first time here. We also use the Momentum Average (MA) approximation, an analytical method proposed by Berciu, and find an excellent agreement with the BDMC results. A novel MA approximation able to treat dispersive phonons is also presented, along with a new exact solution for finite systems, inspired by the same formalism.