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Physical Review B

Stability of Holstein and Fröhlich bipolarons

Monodeep Chakraborty, Byung Il Min, Atisdipankar Chakrabarti, A. N. Das

Published Jun 21, 2012• 12 citations
Publisher

Abstract

We have investigated bipolaron formation in the Holstein-Hubbard and the Fr\"ohlich-Hubbard model on a discrete one-dimensional lattice. Phonon enriched basis has been generated by exploiting the idea of the Lang-Firsov transformation, which results in better convergence in the strong coupling regime. The incorporation of the finite-range electron-phonon (e-ph) interaction reduces the bipolaron effective mass. We systematically increase the spatial extent of the e-ph interaction to study the effect of the long-range tail of the Fr\"ohlich model. The electron-electron (e-e) interaction also plays a crucial role in lowering the effective mass for both the Holstein and the Fr\"ohlich bipolarons. In the presence of the extended e-e interaction, the intersite S1 Holstein bipolaron becomes unstable, while the effective mass of the Fr\"ohlich bipolaron becomes significantly reduced for both the spin singlet and triplet cases.

DOI
10.1103/physrevb.85.245127

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We have investigated bipolaron formation in the Holstein-Hubbard and the Fr"ohlich-Hubbard model on a discrete one-dimensional lattice. Phonon enriched basis has been generated by exploiting the idea of the Lang-Firsov transformation, which results in better convergence in the strong coupling regime. The incorporation of the finite-range electron-phonon (e-ph) interaction reduces the bipolaron effective mass. We systematically increase the spatial extent of the e-ph interaction to study the effect of the long-range tail of the Fr"ohlich model. The electron-electron (e-e) interaction also plays a crucial role in lowering the effective mass for both the Holstein and the Fr"ohlich bipolarons. In the presence of the extended e-e interaction, the intersite S1 Holstein bipolaron becomes unstable, while the effective mass of the Fr"ohlich bipolaron becomes significantly reduced for both the spin singlet and triplet cases.
We numerically and analytically calculate the properties of the bipolaron in an extended Hubbard-Holstein model, which has a longer-range electron-phonon coupling like the Fr\"ohlich model. In the strong-coupling regime, the effective mass of the bipolaron in the extended model is much smaller than the Holstein bipolaron mass. In contrast to the Holstein bipolaron, the bipolaron in the extended model has a lower binding energy and remains bound with substantial binding energy even in the large-UUU limit. In comparison with the Holstein model where only a singlet bipolaron is bound, in the extended Holstein model a triplet bipolaron can also form a bound state. We discuss the possibility of phase separation in the case of finite electron doping.
In this paper we have studied the properties of a two-fermion system interacting with the phonon field in the framework of the Holstein Hubbard model in one, two and three dimensions. We have chosen the modified Lang-Firsov variational wave function with on-site and nearest-neighbour lattice distortion for the phonon subsystem to obtain an effective electronic Hamiltonian. This effective electronic Hamiltonian is then solved exactly to obtain the binding energy and effective mass of the bipolaron. We investigated the stability of the bipolaronic phase by comparing the ground-state energy of a bipolaron and two free polarons. We observed a critical repulsive on-site Hubbard interaction U c below which the bipolaronic phases are stable for a fixed electron-phonon coupling g . In the absence of on-site repulsion, bipolaronic phases are stable over the entire range of electron-phonon coupling for one dimension, whereas there is a critical electron-phonon coupling g c for formation of a stable bipolaron in two and three dimensions.
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.
Employing the recently developed self-consistent variational basis generation scheme, we have investigated the bipolaron-bipolaron interaction within the purview of the Holstein-Hubbard and the extended-Holstein-Hubbard (F2H) models on a discrete one-dimensional lattice. The density-matrix renormalization group method has also been used for the Holstein-Hubbard model. We have shown that there exists no bipolaron-bipolaron attraction in the Holstein-Hubbard model. In contrast, we have obtained clear-cut bipolaron-bipolaron attraction in the F2H model. Composite bipolarons are formed above a critical electron-phonon coupling strength, which can survive the finite Hubbard UUU effect. We have constructed the phase diagram of F2H polarons and bipolarons, and discussed the phase separation in terms of the formation of composite bipolarons.
Employing the recently developed self-consistent variational basis generation scheme, we have investigated the bipolaron-bipolaron interaction within the purview of Holstein-Hubbard and the Froehlich-Hubbard model on a discrete one-dimensional lattice. The density-matrix renormalization group (DMRG) method has also been used for the Holstein-Hubbard model. We have shown that there exists no bipolaron-bipolaron attraction in the Holstein-Hubbard model. In contrast, we have obtained clear-cut bipolaron-bipolaron attraction in the Froehlich-Hubbard model. Composite bipolarons are formed above a critical electron-phonon coupling strength, which can survive the finite Hubbard U effect. We have constructed the phase diagram of Froehlich-Hubbard polarons and bipolarons, and discussed the phase separation in terms of the formation of composite bipolarons.