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arXiv:1010.3207 · Physical Review Letters

Sharp Transition for Single Polarons in the One-Dimensional Su-Schrieffer-Heeger Model

D. J. J. Marchand, G. De Filippis, V. Cataudella, Mona Berciu, Naoto Nagaosa, Nikolay V. Prokof'ev, Andrei S. Mishchenko, Philip C. E. Stamp

Published Dec 30, 2010• 140 citations
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Abstract

We study a single polaron in the Su-Schrieffer-Heeger (SSH) model using four different techniques (three numerical and one analytical). Polarons show a smooth crossover from weak to strong coupling, as a function of the electron-phonon coupling strength λ, in all models where this coupling depends only on phonon momentum q. In the SSH model the coupling also depends on the electron momentum k; we find it has a sharp transition, at a critical coupling strength λ(c), between states with zero and nonzero momentum of the ground state. All other properties of the polaron are also singular at λ=λ(c). This result is representative of all polarons with coupling depending on k and q, and will have important experimental consequences (e.g., in angle-resolved photoemission spectroscopy and conductivity experiments).

DOI
10.1103/physrevlett.105.266605

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•Jan 1, 2012•0 citations
We study a single polaron in the Su-Schrieffer-Heeger (SSH) model using four different techniques (three numerical and one analytical). Polarons show a smooth crossover from weak to strong coupling, as a function of the electron-phonon coupling strength λ, in all models where this coupling depends only on phonon momentum q. In the SSH model the coupling also depends on the electron momentum k; we find it has a sharp transition, at a critical coupling strength λ(c), between states with zero and nonzero momentum of the ground state. All other properties of the polaron are also singular at λ=λ(c). This result is representative of all polarons with coupling depending on k and q, and will have important experimental consequences (e.g., in angle-resolved photoemission spectroscopy and conductivity experiments).
We present exact diagonalization and momentum average approximation (MA) results for the single-polaron properties of a one-dimensional two-band model with phonon-modulated hopping. At strong electron-phonon coupling, we find a sharp transition in which the polaron ground state momentum jumps discontinuously from $k=\ensuremath{\pi}$ to k=0k=0k=0. The nature and origin of this transition is investigated and compared to that of the Su-Schrieffer-Heeger model, where a sharp but smooth transition was previously reported. We argue that such discontinuous transitions are a consequence of the multiband nature of the model, and are unlikely to be observed in one-band models. We also show that MA describes qualitatively and even quantitatively accurately this polaron and its transition. Given its computationally efficient generalization to higher dimensions, MA thus promises to allow for accurate studies of electron-phonon coupling in multiband models in higher dimensions.
Polarons with different types of electron-phonon coupling have fundamentally different properties. When the dominant interaction is between the electron density and lattice displacement, the momentum of the ground state does not change and the polaron gets exponentially heavy at strong coupling. In contrast, one-dimensional Peierls/Su-Schrieffer-Heeger (PSSH) polarons with interaction originating from displacement-modulated hopping feature a shift of the ground-state momentum to finite values and moderate values of effective mass as coupling is increased [D. J. J. Marchand et al., Phys. Rev. Lett. 105, 266605 (2010)]. Based on Diagrammatic Monte Carlo method, we investigate whether unusual properties of PSSH polarons depend on the type of the displacement-modulated hopping and to what degree they survive in higher dimension. We study two different PSSH models: with bosonic degrees of freedom residing on sites (model A) and bonds (model B) of the two-dimensional square lattice. For model A, we find that in both adiabatic and intermediate regimes, the momentum of the ground state experiences a continuous transition from zero to a finite value as a function of coupling strength. The transition is driven by quadratic instability of the dispersion function, implying that effective mass diverges at the critical point, and then decreases in an anisotropic fashion with increasing coupling. Unexpectedly, for model B, the momentum of the ground state always stays at zero and the effective mass increases monotonously with coupling. The increase is far from exponential and tends to level off at strong interaction, resulting in relatively light polarons. Having light polarons in the strong coupling regime is crucial for the bipolaron mechanism of high-temperature superconductivity [J. Sous, M. Chakraborty, R. V. Krems, and M. Berciu, Phys. Rev. Lett. 121, 247001 (2018).]
Nondiagonal couplings to a bosonic bath completely change polaronic dynamics, from the usual diagonally coupled paradigm of smoothly varying properties. We study, using analytic and numerical methods, a model having both diagonal Holstein and nondiagonal Su-Schrieffer-Heeger (SSH) couplings. The critical coupling found previously in the pure SSH model, at which the k=0k=0k=0 effective mass diverges, now becomes a transition line in the coupling constant plane---the form of the line depends on the adiabaticity parameter. Detailed results are given for the quasiparticle and ground-state properties, over a wide range of couplings and adiabaticity ratios. The new paradigm involves a destabilization, at the transition line, of the simple Holstein polaron to one with a finite ground-state momentum, but with everywhere a continuously evolving band shape. No ``self-trapping transition'' exists in any of these models. The physics may be understood entirely in terms of competition between different hopping terms in a simple renormalized effective band theory. The possibility of further transitions is suggested by the results.
We present numeric results for ground state and angle resolved photoemission spectra (ARPES) for a single hole in the t-J model coupled to optical phonons. The systematic-error-free diagrammatic Monte Carlo method is employed where the Feynman graphs for the Matsubara Green function in imaginary time are summed up completely with respect to phonon variables, while magnetic variables are subjected to the noncrossing approximation. We obtain that at electron-phonon coupling constants relevant for high T(c) cuprates the polaron undergoes a self-trapping crossover to the strong-coupling limit and theoretical ARPES demonstrate features observed in experiment: A broad peak in the bottom of the spectra has momentum dependence which coincides with that of a hole in the pure t-J model.
We study one-dimensional Su-Schrieffer-Heeger (SSH) models with quantum phonons using a continuous-time quantum Monte Carlo method. Within statistical errors, we obtain identical results for the SSH model with acoustic phonons, and a related model with a coupling to an optical bond phonon mode. Based on this agreement, we first study the Peierls metal-insulator transition of the spinless SSH model, and relate it to the Kosterlitz-Thouless transition of a spinless Luttinger liquid. In the Peierls phase, the spectral functions reveal the single-particle and charge gap, and a central peak related to long-range order. For the spinful SSH model, which has a dimerized ground state for any nonzero coupling, we reveal a symmetry-related degeneracy of spin and charge excitations, and the expected spin and charge gaps as well as a central peak. Finally, we study the SSH-UVUVUV model with electron-phonon and electron-electron interaction. We observe a Mott phase with critical spin and bond correlations at weak electron-phonon coupling, and a Peierls phase with gapped spin excitations at strong coupling. We relate our findings to the extended Hubbard model, and discuss the physical origin of the agreement between optical and acoustic phonons.
The electron-phonon interaction is one of the fundamental interactions in almost all condensed matter materials. In conventional superconductors, the electron-phonon interaction is the glue that attracts two electrons to one another to form a pair. A strong electron-phonon interaction leads to the concept of a polaron, which is an electron with lattice distortions around it. The small polaron is a polaron with spatial extent comparable to an interatomic dimension of the solid. Evidence for polarons has been identified in many experiments in superconductors and semiconductors. In this thesis we present exact calculations of the polaron. Specifically we have refined Trugman's method to solve the ground state of an electron-phonon coupled system in the whole parameter regime, and we also generalized this method to treat spin-orbit coupled systems. The most difficult regimes, which is the strong-coupling regime and the small phonon frequency limit, have been solved by these refinements. There are three representative kinds of electron-phonon interaction, the Holstein model, the Fr"ohlich model and the BLF-SSH model. In this thesis we have addressed the first and the third one. The second one, the Fr"ohlich model, is very similar to the Holstein model but the interaction is nonlocal. For the Holstein model we have observed the expected smooth crossover from free electrons to small polarons, while for the BLF-SSH model, we have studied the weak coupling regime with perturbation theory and derived a new analytical result for the one-dimensional problem.