Spectral function of a bipolaron coupled to dispersive optical phonons

TL;DR

This study uses a variational exact diagonalization method to analyze how phonon dispersion and Coulomb repulsion influence the spectral function in a bipolaron system, revealing the transition from bipolaron to polarons.

Contribution

It introduces an efficient variational exact diagonalization approach to study spectral functions in the Holstein-Hubbard model with dispersive phonons, highlighting the effects of phonon dispersion and interactions.

Findings

Increasing Hubbard repulsion shifts the polaron band downward.

Bipolaron unbinding reduces spectral weight away from the Brillouin zone center.

Phonon dispersion significantly affects spectral features, especially with strong electron-phonon coupling.

Abstract

Using an efficient variational exact diagonalization method, we computed the electron removal spectral function within the framework of the Holstein-Hubbard model containing two electrons with opposite spins coupled to dispersive quantum optical phonons. Our primary focus was examining the interplay between phonon dispersion and Coulomb repulsion and their effects on the single-electron removal spectral function, relevant for the analysis of angle-resolved photoemission spectroscopy (ARPES). Tuning the strengths of the electron-phonon coupling and the Hubbard interaction allows us to examine the evolution of the spectral properties of the system as it crosses over from a bound bipolaron to separate polarons. With increasing Hubbard repulsion, the decrease of the bipolaron binding energy results in the gradual downward shift of the polaron band - a low-frequency feature in the spectral function. Simultaneously, the intensity of the polaron band away from the center of the Brillouin zone diminishes until it remains non-zero only in its center as the bipolaron unbinds into two separate polarons. The spectral function is significantly influenced by phonon dispersion, particularly in systems with strong electron-phonon coupling. The sign of the curvature of the phonon band plays a crucial role in the distribution of spectral weight.