We study a lattice bipolaron on a staggered triangular ladder and triangular and hexagonal lattices with both long-range electron-phonon interaction and strong Coulomb repulsion using a novel continuous-time quantum Monte Carlo algorithm to solve the two-particle Coulomb-Fröhlich model. The algorithm is preceded by an exact integration over phonon degrees of freedom, and as such is extremely efficient. The bipolaron effective mass and radius are computed. Bipolarons on lattices constructed from triangular plaquettes have a novel crablike motion, and are small but very light over a wide range of parameters. We discuss the conditions under which such particles may form a Bose-Einstein condensate with high transition temperature, proposing a route to room temperature superconductivity.
We study a lattice bipolaron on a staggered triangular ladder and triangular and hexagonal lattices with both long-range electron-phonon interaction and strong Coulomb repulsion using a novel continuous-time quantum Monte Carlo algorithm to solve the two-particle Coulomb-Fröhlich model. The algorithm is preceded by an exact integration over phonon degrees of freedom, and as such is extremely efficient. The bipolaron effective mass and radius are computed. Bipolarons on lattices constructed from triangular plaquettes have a novel crablike motion, and are small but very light over a wide range of parameters. We discuss the conditions under which such particles may form a Bose-Einstein condensate with high transition temperature, proposing a route to room temperature superconductivity.
A finite-range Fröhlich electron-phonon interaction (EPI) with c-axis polarized optical phonons has been identified in cuprate superconductors by photoemission spectroscopy, in agreement with an earlier proposal by Alexandrov and Kornilovitch [1]. In this article, we discuss the consequences of long-range interactions on phonon-mediated local pairing. First, we examine the effects of modifying interaction range and lattice geometries with regard to analytical strong-coupling/non-adiabatic results for ladder systems. To test the applicability of the analytic results to experimentally achievable couplings and phonon frequencies, we apply a continuous time quantum Monte-Carlo algorithm (CTQMC) to the computation of the effective mass and pairing radius of lattice bipolarons. We demonstrate that bipolarons can be simultaneously small and light due to a novel crab-like motion. Such light, small bipolarons are a necessary precursor to high-temperature Bose-Einstein condensation in solids.
We employ the diagrammatic Monte Carlo method with a lattice path-integral formulation for both electron and phonon degrees of freedom to investigate the formation and properties of bond polarons and bipolarons on a two-dimensional triangular lattice. In the deep adiabatic regime ($\ensuremath{\omega}/t<1.0$), single polarons remain light with a small effective mass, while bipolarons remain compact and lightweight, resulting in a high superfluid transition temperature Tc. We systematically study the dependence of Tc on electron-phonon coupling strength and on-site interaction in the bond bipolaron model. Our results show that a moderate on-site repulsion enhances Tc by stabilizing compact yet lightweight bipolarons, leading to high-Tc superconductivity in the dilute limit. Notably, the triangular lattice sustains relatively high Tc across a wide range of phonon frequencies, outperforming square lattice geometry. This enhancement arises from the higher coordination number and the bond-centered nature of the electron-phonon coupling. These findings suggest that triangular lattice geometry offers a promising platform for realizing high-Tc bipolaronic superconductivity.
We present details of a continuous-time quantum Monte Carlo algorithm for the screened Hubbard-Fr\"ohlich bipolaron. We simulate the bipolaron in one dimension with arbitrary interaction range in the presence of Coulomb repulsion, computing the effective mass, binding energy, total number of phonons associated with the bipolaron, mass isotope exponent, and bipolaron radius in a comprehensive survey of the parameter space. We discuss the role of the range of the electron-phonon interaction, demonstrating the evolution from Holstein to Fr\"ohlich bipolarons and we compare the properties of bipolarons with singlet and triplet pairing. Finally, we present simulations of the bipolaron dispersion. The bandwidth of the Fr\"ohlich bipolaron is found to be broad and the decrease in bandwidth as the two polarons bind into a bipolaron is found to be far less rapid than in the case of the Holstein interaction. The properties of bipolarons formed from long-range electron-phonon interactions, such as light strongly bound bipolarons and intersite pairing when Coulomb repulsion is large, are found to be robust against screening, with qualitative differences between Holstein and screened Fr\"ohlich bipolarons found even for interactions screened within a single lattice site.
We compute the properties of singlet and triplet bipolarons on two-dimensional lattices using the continuous-time quantum Monte Carlo algorithm. Properties of the bipolaron including the total energy, inverse mass, bipolaron radius, and number of phonons associated with the bipolaron demonstrate the qualitative difference between models of electron-phonon interaction with long-range interaction (screened Fr\"ohlich) and those with purely local (Holstein) interaction. A major result of our survey of the parameter space is the existence of extra-light hybrid singlet bipolarons consisting of an on-site and an off-site component on both square and triangular lattices. We also compute triplet properties of the bipolarons and the pair dispersion. For pair momenta on the edge of the Brillouin zone of the triangular lattice, we find that triplet states are more stable than singlets.
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.
Using numerically exact diagrammatic Monte Carlo simulations in the two-electron (single-bipolaron) sector, we explore the impact of long-range Coulomb repulsion on the dilute-limit Berezinskii-Kosterlitz-Thouless transition temperature T c of bipolarons on a two-dimensional square lattice. We study the bond Su-Schrieffer-Heeger model, in which bond phonons modulate the electron hopping. In the absence of long-range repulsion, this model was shown to support small, light bipolarons with a comparatively high transition temperature [C. Zhang, J. Sous, D. R. Reichman, M. Berciu, A. J. Millis, N. V. Prokof’ev, and B. V. Svistunov, Bipolaronic high-temperature superconductivity, ]. Here, we find that long-range Coulomb repulsion suppresses the optimal T c but leaves it appreciable over a broad parameter window, including the adiabatic regime ω / t = 0.5 at a representative Coulomb strength V = U / 10 (with U the on-site repulsion). Our results provide controlled single-bipolaron inputs for dilute-limit T c estimates in the presence of long-range repulsion.