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arXiv:cond-mat/9808198 · Physical Review Letters

Mobile Small Polaron

A. S. Alexandrov, P. E. Kornilovitch

Published Jan 25, 1999• 215 citations
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Abstract

Extending the Fr\"ohlich polaron problem to a discrete ionic lattice we study a polaronic state with a small radius of the wave function but a large size of the lattice distortion. We calculate the energy dispersion and the effective mass of the polaron with the $1/\ensuremath{\lambda}$ perturbation theory and with the exact Monte Carlo method in the nonadiabatic and adiabatic regimes, respectively. The ``small'' Fr\"ohlich polaron is found to be lighter than the small Holstein polaron by 1 or more orders of magnitude.

DOI
10.1103/physrevlett.82.807

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Extending the Fr"ohlich polaron problem to a discrete ionic lattice we study a polaronic state with a small radius of the wave function but a large size of the lattice distortion. We calculate the energy dispersion and the effective mass of the polaron with the 1/\ensuremathλ1/\ensuremath{\lambda}1/\ensuremathλ perturbation theory and with the exact Monte Carlo method in the nonadiabatic and adiabatic regimes, respectively. The ``small'' Fr"ohlich polaron is found to be lighter than the small Holstein polaron by 1 or more orders of magnitude.
It is well known that two qualitatively different pictures arise in the description of the motion of an electron in an ionic crystal. In the first case, when the electron interacts weakly with the ionic lattice of the crystal, its motion is the same as the motion of a free band electron whose energy is shifted downward with respect to the bottom of the conduction band, and the effective mass is replaced by the renormalized mass (weak-coupling polaron). In the other limiting case, when the electron interacts strongly with the ionic crystal, an entire series of different self-consistent states of the electron and lattice, each of which has its own effective mass and radius (strong-coupling polaron), arises. Although the motion of an electron in an ionic crystal is described in both limiting cases with the help of the Pekar-Frohlich Hamiltonian, each case requires its own special methods of analysis. Thus, for example, in the strong-coupling theory a special form of adiabatic perturbation theory has been developed in which the trans-lational degeneracy is removed before the perturbation expansion is made. It has been possible to relate both descriptions within the framework of Feynman's varia-tional approach, in which a smooth upper bound was obtained for the energy of the ground state of the polaron for all values of the electron-phonon coupling constant a (see Fig. 1). We call attention in this connection to Ref. 6, where the thermodynamic properties are calculated with the help of a special method for performing the calculations and for finding averages of T-products. The approach developed there is more convenient for performing specific calculations than is the use of path integrals. It seems to us that it has definite advantages in the construction of general proofs concerning the choice of the approximating Hamiltonians (this is illustrated in Ref. 6 for the example of the linear Bogolyubov model), in the investigation of the characteristics of the behavior of a polaron in external fields, etc.
According to recent quantum Monte Carlo simulations, the small polaron theory is practically exact in a wide range of the long-range (Fröhlich) electron-phonon coupling and adiabatic ratio. Applying Lang-Firsov transformation, we derive a single-particle Green's function describing the propagation of small Fröhlich polaron. One- and two-dimensional spectral functions are studied by expanding Green's function perturbatively. Remarkably, the coherent spectral weight ( Z ) and effective mass ( Z ′) renormalisation exponents are found to be different with Z ′ ≫ Z , which can explain a small coherent spectral weight and a relatively moderate mass enhancement in oxides.
According to recent Quantum Monte Carlo simulations the small polaron theory is practically exact in a wide range of the long-range (Frohlich) electron-phonon coupling and adiabatic ratio. We apply the Lang-Firsov transformation to convert the strong-coupling term in the Hamiltonian into the form of an effective hopping integral and derive the single-particle Green's function describing propagation of the small Frohlich polaron. One and two dimensional spectral functions are studied by expanding the Green's function perturbatively. Numerical calculations of the spectral functions are produced. Remarkably, the coherent spectral weight (Z) and effective mass (Z') renormalisation exponents are found to be different with Z'>>Z, which can explain a small coherent spectral weight and a relatively moderate mass enhancement in oxides.
We present results for the solution of the large polaron Fr\"ohlich Hamiltonian in 3 dimensions (3D) and 2 dimensions (2D) obtained via the diagrammatic Monte Carlo (DMC) method. Our implementation is based on the approach by Mishchenko [A. S. Mishchenko et al., Phys. Rev. B 62, 6317 (2000)]. Polaron ground state energies and effective polaron masses are successfully benchmarked with data obtained using Feynman's path integral formalism. By comparing 3D and 2D data, we verify the analytically exact scaling relations for energies and effective masses from $3\mathrm{D}\ensuremath{\rightarrow}2\mathrm{D}$, which provides a stringent test for the quality of DMC predictions. The accuracy of our results is further proven by providing values for the exactly known coefficients in weak- and strong-coupling expansions. Moreover, we compute polaron dispersion curves which are validated with analytically known lower and upper limits in the small-coupling regime and verify the first-order expansion results for larger couplings, thus disproving previous critiques on the apparent incompatibility of DMC with analytical results and furnishing useful reference for a wide range of coupling strengths.
The Fr\"ohlich model describes the interaction of a mobile impurity with a surrounding bath of phonons which leads to the formation of a quasiparticle, the polaron. In this paper an efficient renormalization group approach is presented which provides a description of Fr\"ohlich polarons in all regimes ranging from weak to strong coupling. The extended renormalization group approach introduced here is capable of predicting ground state properties for arbitrarily small impurity masses. This allows us to obtain the full phase diagram of the Fr\"ohlich Hamiltonian, which we present concretely for the Bogoliubov-Fr\"ohlich model originally introduced to describe ultracold impurities in a Bose-Einstein condensate. For this model, whose regime of validity in ultracold quantum gases is the subject of debate, we benchmark our method by comparison of the ground state energy to recent diagrammatic quantum Monte Carlo calculations.