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arXiv:1307.8096 · Physical Review B

Phonon-enhanced relaxation and excitation in the Holstein-Hubbard model

Philipp Werner, Martin Eckstein

Published Oct 7, 2013• 65 citations
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Abstract

We study quenches of the interaction and electron-phonon coupling parameter in the Hubbard-Holstein model, using nonequilibrium dynamical mean field theory. The calculations are based on a generalized Lang-Firsov scheme for time-dependent interactions or externally driven phonons, and an approximate strong-coupling impurity solver. The interaction quench calculations reveal the phonon-assisted decay of excess doublons, while the quenches of the electron-phonon coupling lead to persistent oscillations of the phonons and to a phonon-enhanced doublon production.

DOI
10.1103/physrevb.88.165108

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We study quenches of the interaction and electron-phonon coupling parameter in the Hubbard-Holstein model, using nonequilibrium dynamical mean field theory. The calculations are based on a generalized Lang-Firsov scheme for time-dependent interactions or externally driven phonons, and an approximate strong-coupling impurity solver. The interaction quench calculations reveal the phonon-assisted decay of excess doublons, while the quenches of the electron-phonon coupling lead to persistent oscillations of the phonons and to a phonon-enhanced doublon production.
We study the relaxation of the Holstein model after a sudden switch-on of the interaction by means of the nonequilibrium dynamical mean field theory, with the self-consistent Migdal approximation as an impurity solver. We show that there exists a qualitative change in the thermalization dynamics as the interaction is varied in the weak-coupling regime. On the weaker interaction side of this crossover, the phonon oscillations are damped more rapidly than the electron thermalization time scale, as determined from the relaxation of the electron momentum distribution function. On the stronger interaction side, the relaxation of the electrons becomes faster than the phonon damping. In this regime, despite long-lived phonon oscillations, a thermalized momentum distribution is realized temporarily. The origin of the ``thermalization crossover'' found here is traced back to different behaviors of the electron and phonon self-energies as a function of the electron-phonon coupling. In addition, the importance of the phonon dynamics is demonstrated by comparing the self-consistent Migdal results with those obtained with a simpler Hartree-Fock impurity solver that neglects the phonon self-energy. The latter scheme does not properly describe the evolution and thermalization of isolated electron-phonon systems.
We investigate the nonequilibrium dynamics of the weak-coupling Hubbard-Holstein model after a sudden switch-on of the electron-phonon interaction within nonequilibrium dynamical mean-field theory (DMFT). Using the self-consistent Migdal approximation for the electron-phonon coupling together with second-order perturbation theory for the electron-electron interaction, we show that the relaxation dynamics exhibits a crossover between electron-dominated and phonon-dominated regimes, extending to finite Hubbard interaction the scenario previously identified in the Holstein model. To investigate the microscopic buildup of the thermal state, we analyze the dynamics within the Step-by-Step DMFT framework. In the plane of real time and DMFT iteration number, thermalization is marked by a sharp propagating front. This front appears in electronic observables already for weak quenches within the simulated time window, whereas the phononic sector exhibits a visible front only at sufficiently strong coupling. Thus, at weak coupling the local dispersionless phonons show a delayed onset of front formation, while near and beyond the crossover the front develops on comparable timescales in both the electronic and phononic sectors. Whenever both fronts are resolved, they propagate with the same velocity, showing that thermalization spreads coherently through the coupled electron-phonon system.
We present a method for solving impurity models with electron-phonon coupling, which treats the phonons efficiently and without approximations. The algorithm is applied to the Holstein-Hubbard model in the dynamical mean field approximation, where it allows access to strong interactions, very low temperatures, and arbitrary fillings. We show that a renormalized Migdal-Eliashberg theory provides a reasonable description of the phonon contribution to the electronic self-energy in strongly doped systems, but fails if the quasiparticle energy becomes of order of the phonon frequency.
We study equilibrium and nonequilibrium properties of electron-phonon systems described by the Hubbard-Holstein model using dynamical mean-field theory. In equilibrium, we benchmark the results for impurity solvers based on the one-crossing approximation and slave-rotor approximation against non-perturbative numerical renormalization group reference data. We also examine how well the low-energy properties of the electron-boson coupled systems can be reproduced by an effective static electron-electron interaction. The one-crossing and slave-rotor approximations are then used to simulate insulator-to-metal transitions induced by a sudden switch-on of the electron-phonon interaction. The slave-rotor results suggest the existence of a critical electron-phonon coupling above which the system is transiently trapped in a nonthermal metallic state with coherent quasiparticles. The same quench protocol in the one-crossing approximation results in a bad metallic state.
We study, by means of the time-dependent Gutzwiller approximation, the out-of-equilibrium dynamics of a half-filled Hubbard-Holstein model of correlated electrons interacting with local phonons. Inspired by pump-probe experiments, where intense light pulses selectively induce optical excitations that trigger a transient out-of-equilibrium dynamics, here we inject energy in the Hubbard bands by a nonequilibrium population of empty and doubly-occupied sites. We first consider the case of a global perturbation, acting over the whole sample, and find evidence of a mean-field dynamical transition where the lattice gets strongly distorted above a certain energy threshold, despite the weak strength of the electron-phonon coupling by comparison with the Hubbard repulsion. Next, we address a slab geometry for a correlated heterostructure and study the relaxation dynamics across the system when the perturbation acts locally on the first layer. While for weak deviations from equilibrium the excited surface is able to relax by transferring its excess energy to the bulk, for large deviations, the excess energy stays instead concentrated in the surface layer. This self-trapping occurs both in the absence as well as in the presence of electron-phonon coupling. Phonons actually enforce the trapping by distorting at the surface.
Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to gain insight into the dependence of electron-phonon couplings on correlation strength in quantum materials. We find that the electron-phonon interaction is strongly suppressed by electronic correlations, while electron-electron correlation effects at Fermi liquid scales are only weakly modified by coupling to phonons, with phonon-induced modifications most evident at high frequencies on the order of the electronic bandwidth. Implications for beyond-density functional theories of the electron-phonon interaction are discussed.