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Ukrainian Journal of Physics

Application of Quantum Field Theory Methods to the Development of the Translational-Invariant Polaron and Bipolaron Theory

N. I. Kashirina

Published Nov 1, 2014• 3 citations
Publisher

Abstract

The polaron and bipolaron energy functionals obtained in the framework of quantum field theory have been studied. Exact analytical expressions for the effective functionals are derived in terms of the two-parametrical trial function for a polaron and the three-parametrical one for a bipolaron. Variational solutions are found for the energies of the systems under study in the case of the intermediate values of Fr¨ohlich electron-phonon coupling constant, 4 ≤ a ≤20.

DOI
10.15407/ujpe59.11.1088

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The polaron and bipolaron energy functionals obtained in the framework of quantum field theory have been studied. Exact analytical expressions for the effective functionals are derived in terms of the two-parametrical trial function for a polaron and the three-parametrical one for a bipolaron. Variational solutions are found for the energies of the systems under study in the case of the intermediate values of Fr¨ohlich electron-phonon coupling constant, 4 ≤ a ≤20.
The energies of bipolaron states in three- and two-dimensional systems are calculated variationally, treating the electron-phonon interaction in the Fr\"ohlich approximation, and separating the relative motion from the center-of-mass motion. The bipolaron is bound if the electron-phonon coupling constant \ensuremath{\alpha} is larger than 6 in three dimensions and 2 in two dimensions, provided the ratio \ensuremath{\eta}=${\mathrm{\ensuremath{\epsilon}}}_{\mathrm{\ensuremath{\infty}}}$/${\mathrm{\ensuremath{\epsilon}}}_{0}$ is smaller than a critical value which depends on \ensuremath{\alpha}. The theory yields the free-polaron energies as given in the Lee, Low, and Pines approximation for arbitrary values of the electron-phonon coupling constant \ensuremath{\alpha}. For \ensuremath{\alpha} larger than \ensuremath{\sim}10 and \ensuremath{\sim}4 in the three- and two-dimensional cases, respectively, the lowest free-polaron self-energies are obtained in the strong-coupling approach; it is shown that a trial harmonic envelope wave function, localized both in the center-of-mass and relative coordinates, with a coherent phonon state gives a bound localized bipolaron state of lower energy. It is interesting for application to high-Tc{\mathit{T}}_{\mathit{c}}Tc​ superconductivity that the bipolaron bounds more easily in two dimensions than in three, and that the mean value of the pair radius is a few angstroms. Furthermore, bipolaron states obtained when the linear total momentum is conserved have intrinsically high mobility, which is also an important condition to make the bipolaron mechanism consistent with high-temperature superconductivity.
Bipolaron energies are calculated as a function of wave vector by a variational method of Gurari appropriate for weak or intermediate coupling strengths, for a model with electron-phonon interactions independent of phonon wave vector and a short-ranged Coulomb repulsion. It is assumed that the bare electrons have a constant effective mass. A two-parameter trial function is taken for the relative motion of the two electrons in the bipolaron. The energies of the bipolarons are compared with those of two single polarons as a function of wave vector for various parameter values. Results for the effective masses at the zone center are also obtained. Comparison is made with data of other authors for bipolarons in the Hubbard-Holstein model, which differs mainly from the present model in that it has a tight-binding band structure for the bare electrons.
Differences between translation-invariant and broken-symmetry bipolaron theories are analyzed in detail. It is shown that the Bogolyubov?Tyablikov canonical transformation allows collective coordinates to be introduced in a regular way for two particles in a quantum field and that for the case of the bipolaron the resulting electron?electron interaction in a phonon field depends on the electron coordinate difference alone. Predictions using a revised solution of the nonlinear differential equations for a bipolaron are given. It is shown that solving bipolaron equations numerically reduces the total bipolaron energies compared to known variational results.
A detailed consideration is given to the translation-invariant theory of Tulub polaron constructed without the use of Pekar ansatz.A fundamental result of the theory is that the value of the polaron energy is lower than that obtained on the basis of Pekar ansatz which was considered as an asymptotically exact solution in the strong coupling limit.In the case of bipolarons the theory yields the best values of the coupling energy and critical parameters of their stability.Numerous physical consequences of the existence of translation-invariant polarons and bipolarons are discussed.
Abstract A general method for studying the properties of free and bound polarons at arbitrary strength of electron‐phonon coupling is given from a unified point of view by first performing a suitable canonical transformation of the electron and phonon field operators and subsequently applying the double‐time Green's function formalism to the transformed polaron‐phonon Hamiltonian. Calculating the one‐polaron Green's function in the lowest approximation and employing the variational principle for the free energy, a pair of coupled differential equations is derived for the effective wave function and a trial function as introduced by the canonical transformation. From these equations, the weakly excited polaron energy levels at low temperatures can be found in the entire range of coupling constants when external fields are present. In this paper, detailed calculations are confined to the optical‐polaron problem in the zero‐field case. Intermediate‐ and strong‐coupling formulas for temperature‐dependent polaron self‐energy and effective mass are given. The strong‐coupling regime appears to increase with temperature.