Quantum Monte Carlo simulation of light and superlight bipolarons in extended Hubbard-Holstein models on face- and body-centered-cubic lattices

Abstract: Superlight pairing of bipolarons driven by electron-phonon interactions (EPIs) in face-center-cubic (FCC) and body-center-cubic (BCC) lattices is investigated 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. 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 it is determined 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 large phonon frequency and large Coulomb repulsion become superlight due to first order hopping effects. The transition temperature of Bose--Einstein condensates of these pairs is estimated. It is determined that intersite bipolarons are associated with regions of high transition temperatures.