Superlight small bipolarons

TL;DR

This paper uses advanced quantum Monte Carlo simulations to show that under certain conditions, light and small bipolarons can form in lattice systems, potentially enabling high-temperature superconductivity.

Contribution

It demonstrates the possibility of light, small bipolarons in lattice systems considering Coulomb repulsion and finite-range EPI, with implications for high-temperature superconductivity.

Findings

Bipolarons can be small and light under specific interaction conditions.

Light bipolaron mass is universal in systems with triangular plaquettes.

Triplet bipolarons are heavier than singlets and have a first-order exchange energy.

Abstract

Recent angle-resolved photoemission spectroscopy (ARPES) has identified that a finite-range Fr\"ohlich electron-phonon interaction (EPI) with c-axis polarized optical phonons is important in cuprate superconductors, in agreement with an earlier proposal by Alexandrov and Kornilovitch. The estimated unscreened EPI is so strong that it could easily transform doped holes into mobile lattice bipolarons in narrow-band Mott insulators such as cuprates. Applying a continuous-time quantum Monte-Carlo algorithm (CTQMC) we compute the total energy, effective mass, pair radius, number of phonons and isotope exponent of lattice bipolarons in the region of parameters where any approximation might fail taking into account the Coulomb repulsion and the finite-range EPI. The effects of modifying the interaction range and different lattice geometries are discussed with regards to analytical strong-coupling/non-adiabatic results. We demonstrate that bipolarons can be simultaneously small and light, provided suitable conditions on the electron-phonon and electron-electron interaction are satisfied. Such light small bipolarons are a necessary precursor to high-temperature Bose-Einstein condensation in solids. The light bipolaron mass is shown to be universal in systems made of triangular plaquettes, due to a novel crab-like motion. Another surprising result is that the triplet-singlet exchange energy is of the first order in the hopping integral and triplet bipolarons are heavier than singlets in certain lattice structures at variance with intuitive expectations. Finally, we identify a range of lattices where superlight small bipolarons may be formed, and give estimates for their masses in the anti-adiabatic approximation.