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Physical review. B, Condensed matter

Stability criterion for large bipolarons in a polaron-gas background

M. A. Smondyrev, Arkady A Shanenko, J. T. Devreese

Published Dec 18, 2000• 13 citations
Publisher

Abstract

In this paper we consider the stability of a large bipolaron embedded in a polaron gas. The main conclusion is that an isolated nonstable bipolaron can be stabilized in the presence of a polaron gas exhibiting Fermi statistics. On the other hand, the exchange interaction tends to destabilize the bipolaron. This study has been performed both for bulk three-dimensional materials and for thin two-dimensional films using the Hartree-Fock approximation. The bipolaron has been described by an extension of the Feynman polaron model.

DOI
10.1103/physrevb.63.024302

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A criterion, proposed by the present authors, is used to derive numerical results for the stability of a large bipolaron embedded in a polaron gas. The main conclusion is that an isolated metastable bipolaron can be stabilized by the polaron gas surroundings because of the Fermi statistics of polarons. On the other hand, it is found that the exchange interaction tends to destabilize the bipolaron. The study is performed both for bulk (3D) materials and for thin (2D) films within the Hartree-Fock approximation. The bipolaron is described by an extension of the Feynman

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In this paper we consider the stability of a large bipolaron embedded in a polaron gas. The main conclusion is that an isolated nonstable bipolaron can be stabilized in the presence of a polaron gas exhibiting Fermi statistics. On the other hand, the exchange interaction tends to destabilize the bipolaron. This study has been performed both for bulk three-dimensional materials and for thin two-dimensional films using the Hartree-Fock approximation. The bipolaron has been described by an extension of the Feynman polaron model.
A criterion, proposed by the present authors, is used to derive numerical results for the stability of a large bipolaron embedded in a polaron gas. The main conclusion is that an isolated metastable bipolaron can be stabilized by the polaron gas surroundings because of the Fermi statistics of polarons. On the other hand, it is found that the exchange interaction tends to destabilize the bipolaron. The study is performed both for bulk (3D) materials and for thin (2D) films within the Hartree-Fock approximation. The bipolaron is described by an extension of the Feynman
The energy of a large bipolaron is calculated for various spacings between the centers of the polarization potential wells of the two polarons with allowance made for electron correlations (i.e., the explicit dependence of the wave function of the system on the distance between the electrons) and for permutation symmetry of the two-electron wave function. The lowest singlet and triplet 23 S states of the bipolaron are considered. The singlet polaron is shown to be stable over the range of ionic-bond parameter values η≤ηm≈0.143 (η=ɛ∞/ɛ0, where ɛ∞ and ɛ 0 are the high-frequency and static dielectric constants, respectively). There is a single energy minimum, corresponding to the single-center bipolaron configuration (similar to a helium atom). The binding energy of the bipolaron for η → 0 is J bp=−0.136512e 4 m */ℏ2ɛ ∞ 2 (e and m* are the charge and effective mass of a band electron), or 25.8% of the double polaron energy. The triplet bipolaron state (similar to an orthohelium atom) is energetically unfavorable in the system at hand. The single-center configuration of the triplet bipolaron corresponds to a sharp maximum in the distance dependence of the total energy J bp(R); therefore, a transition of the bipolaron to the orthostate (e.g., due to exchange scattering) will lead to decay of the bound two-particle state. The exchange interaction between polarons is antiferromagnetic (AFM) in character. If the conditions for the Wigner crystallization of a polaron gas are met, the AFM exchange interaction between polarons can lead to AFM ordering in the system of polarons.
Two-dimensional and three-dimensional bipolarons of large radius, symmetrized with respect to the coordinate parts of the two-center wave functions, are investigated in the adiabatic approximation with allowance for dynamic interelectronic correlations. The adiabatic potential lines are plotted. It is shown that the quasimolecular configuration appearing in the Hartree-Fock approximation is unstable in both the two-dimensional and the three-dimensional cases. The ground state is a one-center configuration. Estimates are given for the binding energy and the heat of dissociation of a bipolaron.
A large polaron is a quasiparticle that consists of a nearly free electron interacting with the phonons of a material, whose lattice parameters are much smaller than the polaron scale. The electron-phonon interaction also leads to an attractive interaction between electrons, which can allow two polarons to pair up and form a bipolaron. It has been shown that large bipolarons can form in theory due to strong one-electron--one-phonon coupling, but they have not been seen in real materials because the critical value of the required electron-phonon interaction is too large. Here, we investigate the effect of one-electron--two-phonon coupling on the large bipolaron problem. Starting from a generalization of the Fr\"ohlich Hamiltonian that includes both the standard one-electron--one-phonon interaction as well as an anharmonic one-electron--two-phonon interaction, we use the path-integral method to find a semianalytical upper bound for the bipolaron energy that is valid at all values of the Fr\"ohlich coupling strength $\ensuremath{\alpha}$. We find the bipolaron phase diagram and conditions for the bipolaron stability by comparing the bipolaron energy to the energy of two free polarons. The critical value of the Fr\"ohlich coupling strength ${\ensuremath{\alpha}}_{\text{crit}}$ is calculated as a function of the strength of the one-electron--two-phonon interaction. The results suggest that large bipolaron formation is more likely in materials with significant one-electron--two-phonon interaction as well as strong one-electron--one-phonon interaction, such as strontium titanate.
We use variational methods to study a spin impurity in a one-dimensional Bose lattice gas. Both in the strongly interacting superfluid regime and in the Mott regime we find that the impurity binds with a hole, forming a polaron. Our calculations for the dispersion of the polaron are consistent with recent experiments by Fukuhara et al. [Nat. Phys. 9, 235 (2013)] and give a better understanding of their numerical simulations. We find that for sufficiently weak interactions there are ranges of momentum for which the polaron is unstable. We propose experimentally studying the stability of the polaron by measuring the correlation between the impurity and the hole. We also study two interacting impurities, finding stable bipolarons for sufficiently strong interactions.
Quasiparticles and their interactions are a key part of our understanding of quantum many-body systems. Quantum simulation experiments with cold atoms have in recent years advanced our understanding of isolated quasiparticles, but so far they have provided limited information regarding their interactions and possible bound states. Here, we show how exploring mobile impurities immersed in a Bose-Einstein condensate (BEC) in a two-dimensional lattice can address this problem. First, the spectral properties of individual impurities are examined, and in addition to the attractive and repulsive polarons known from continuum gases, we identify a new kind of quasiparticle stable for repulsive boson-impurity interactions. The spatial properties of polarons are calculated showing that there is an increased density of bosons at the site of the impurity both for repulsive and attractive interactions. We then derive an effective Schrödinger equation describing two polarons interacting via the exchange of density oscillations in the BEC, which takes into account strong impurity-boson two-body correlations. Using this, we show that the attractive nature of the effective interaction between two polarons combined with the two-dimensionality of the lattice leads to the formation of bound states - i.e. bipolarons. The wave functions of the bipolarons are examined showing that the ground state is symmetric under particle exchange and therefore relevant for bosonic impurities, whereas the first excited state is doubly degenerate and odd under particle exchange making it relevant for fermionic impurities. Our results show that quantum gas microscopy in optical lattices is a promising platform to explore the spatial properties of polarons as well as to finally observe the elusive bipolarons.