Quantum Monte Carlo Simulation of Bipolaron Superconductivity in Extended Hubbard--Holstein models on Face-Centered-Cubic and Body-Centered-Cubic Lattices

TL;DR

This study uses quantum Monte Carlo simulations to explore bipolaron pairing driven by electron-phonon interactions in FCC and BCC lattices, revealing conditions for superlight intersite bipolarons and high transition temperatures.

Contribution

It introduces a new quantum Monte Carlo approach to analyze bipolaron pairing in extended Hubbard-Holstein models on FCC and BCC lattices, highlighting conditions for superlight intersite bipolarons.

Findings

Intersite bipolarons can be superlight in extended models.

Regions of high transition temperatures are linked to intersite bipolarons.

Adiabaticity and Coulomb repulsion influence bipolaron properties.

Abstract

We investigate superlight pairing of bipolarons driven by electron-phonon interactions (EPIs) in face-center-cubic (FCC) and body-center-cubic (BCC) lattices using a continuous-time path-integral quantum Monte Carlo (QMC) algorithm. The EPIs are of the Holstein and extended Holstein types, and a Hubbard interaction is also included. Effects of adiabaticity are calculated. The number of phonons associated with the bipolaron, inverse mass, and radius are calculated and used to construct a phase diagram for bipolaron pairing (identifying the regions of pairing into intersite bipolarons and onsite bipolarons). From the inverse mass we determine that for the extended interaction, there is a region of light pairing associated with intersite bipolarons formed in both BCC and FCC lattices. Intersite bipolarons in the extended model at intermediate phonon frequency and large Coulomb repulsion become superlight due to first order hopping effects. We estimate the transition temperature, determining that intersite bipolarons are associated with regions of high transition temperatures.