Nonadiabatic effects in a generalized Jahn-Teller lattice model: heavy and light polarons, pairing and metal-insulator transition

TL;DR

This paper investigates nonadiabatic effects in a 1D Jahn-Teller lattice model, revealing polaron crossover, pairing, and metal-insulator transitions influenced by quantum phonon interactions and nonadiabatic dynamics.

Contribution

It introduces a generalized variational approach to analyze nonadiabatic effects, uncovering polaron crossover, pairing, and phase transitions in a Jahn-Teller lattice model.

Findings

Polaron potential shows a crossover from two minima to a single minimum.

Transition between heavy and light polarons affects electron transfer.

Insulator-metal transition coincides with polaron phase transition.

Abstract

The ground state polaron potential of 1D lattice of two-level molecules with spinless electrons and two Einstein phonon modes with quantum phonon-assisted transitions between the levels is found anharmonic in phonon displacements. The potential shows a crossover from two nonequivalent broad minima to a single narrow minimum corresponding to the level positions in the ground state. Generalized variational approach implies prominent nonadiabatic effects:(i) In the limit of the symmetric E-e Jahn- Teller situation they cause transition between the regime of the predominantly one-level "heavy" polaron and a "light" polaron oscillating between the levels due to phonon assistance with almost vanishing polaron displacement. It implies enhancement of the electron transfer due to decrease of the "heavy" polaron mass (undressing) at the point of the transition. Pairing of "light" polarons due to exchange of virtual phonons occurs. Continuous transition to new energy ground state close to the transition from "heavy" polaron phase to "light" (bi)polaron phase occurs. In the "heavy" phase, there occurs anomalous (anharmonic) enhancements of quantum fluctuations of the phonon coordinate, momentum and their product as functions of the effective coupling. (ii) Dependence of the polaron mass on the optical phonon frequency appears.(iii) Rabi oscillations significantly enhance quantum shift of the insulator-metal transition line to higher values of the critical effective e-ph coupling supporting so the metallic phase. In the E-e JT case, insulator-metal transition coincide with the transition between the "heavy" and the "light" (bi)polaron phase at certain (strong) effective e-ph interaction.