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Physical review. B, Condensed matter

Path-integral study of localization in the generalized polaron problem

Bruce A. Mason, S. Das Sarma

Published Jan 15, 1986• 16 citations
Publisher

Abstract

Self-trapping of polarons is studied with use of path-integral techniques within a generalized Fr\"ohlich Hamiltonian. The effects of dimension and interaction range on the self-trapping transition are considered quantitatively. Results show conclusively that dimension by itself has no qualitative effect on the polaron localization transition. Numerical values for the polaron mass and energy discontinuity at the transition are obtained for a wide class of electron-phonon interaction in all dimensions.

DOI
10.1103/physrevb.33.1412

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Self-trapping of polarons is studied with use of path-integral techniques within a generalized Fr"ohlich Hamiltonian. The effects of dimension and interaction range on the self-trapping transition are considered quantitatively. Results show conclusively that dimension by itself has no qualitative effect on the polaron localization transition. Numerical values for the polaron mass and energy discontinuity at the transition are obtained for a wide class of electron-phonon interaction in all dimensions.
We calculate the low-temperature properties of an acoustic polaron in three dimensions in thermal equilibrium at a given temperature using a specialized path-integral Monte Carlo method. In particular we find numerical evidence that the chosen Hamiltonian for the acoustic polaron describes a phase transition from a localized state to an unlocalized state for the electron as the phonon-electron coupling constant decreases. The phase transition manifests itself with a jump discontinuity in the potential energy as a function of the coupling constant. In the weak coupling regime the electron is in an extended state whereas in the strong coupling regime it is found in a self-trapped state.
An impurity immersed in a Bose-Einstein condensate is no longer accurately described by the Fr\"ohlich Hamiltonian as the coupling between the impurity and the boson bath gets stronger. We study the dominant effects of the two-phonon terms beyond the Fr\"ohlich model on the ground-state properties of the polaron using Feynman's variational path-integral approach. The previously reported discrepancy in the effective mass between the renormalization group approach and this theory is shown to be absent in the beyond-Fr\"ohlich model on the positive side of the Feshbach resonance. Self-trapping, characterized by a sharp and dramatic increase of the effective mass, is no longer observed for the repulsive polaron once the two-phonon interactions are included. For the attractive polaron we find a divergence of the ground-state energy and effective mass at weaker couplings than previously observed within the Fr\"ohlich model.
We present a novel path integral Monte Carlo scheme to solve the Fröhlich polaron model. At intermediate and strong electron-phonon couplings, the polaron self-trapping is properly taken into account at the level of an effective action obtained by a preaveraging procedure with a retarded trial action. We compute the free energy at several couplings and temperatures in three and two dimensions. Our results show that the accuracy of the Feynman variational upper bound for the free energy is always within a few percent. The method can be generalized to the N-polarons case.
The polaron path integral introduced by Feynman is generalized to the case of an electron moving in d space dimensions. A scheme of systematic calculations of the obtained path integral is developed to estimate the ground-state energy of the polaron in the same way for different values of the electron-phonon coupling constant \ensuremath{\alpha}. The leading-order term in this approach yields an upper bound to the polaron self-energy and improves Feynman's variational estimates for d=2 and d=3. A scaling relation between polaron self-energies for different space dimensions is obtained for this term. The next correction to this estimation is calculated by numerical integration for d=2 and d=3.
The basic principles behind a path integral approach to the lattice polaron are reviewed. Analytical integration of phonons reduces the problem to one self-interacting imaginary-time path, which is then simulated by Metropolis Monte Carlo. Projection operators separate states of different symmetry, which provides access to various excited states. Shifted boundary conditions in imaginary time enable calculation of the polaron mass, spectrum and density of states. Other polaron characteristics accessible by the method include the polaron energy, number of excited phonons and isotope exponent on mass. Monte Carlo updates are formulated in continuous imaginary time on infinite lattices and as such provide statistically unbiased results without finite-size and finite time-step errors. Numerical data are presented for models with short-range and long-range electron?phonon interactions.
Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green's function theory of band structure renormalization that incorporates localization and self-trapping. We show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.