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Physical Review Letters

Transport Dynamics of a Large Acoustic Polaron in One Dimension

H.-B. Schüttler, Theodore D. Holstein

Published Dec 19, 1983• 35 citations
Publisher

Abstract

The transport dynamics of a large polaron has been studied in a one-dimensional system whose underlying vibrational spectrum is acoustic in character. Such a polaron moves as a heavy quasiparticle with transport relaxation time, $\ensuremath{\tau}$, determined mainly by collisions with thermally ambient phonons. Concrete results show that $\ensuremath{\tau}$ decreases monotonically with increasing temperature, in sharp contrast to the previously treated problem of a large polaron in a one-dimensional Einstein lattice.

DOI
10.1103/physrevlett.51.2337

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The transport dynamics of a large polaron has been studied in a one-dimensional system whose underlying vibrational spectrum is acoustic in character. Such a polaron moves as a heavy quasiparticle with transport relaxation time, \ensuremathτ\ensuremath{\tau}\ensuremathτ, determined mainly by collisions with thermally ambient phonons. Concrete results show that \ensuremathτ\ensuremath{\tau}\ensuremathτ decreases monotonically with increasing temperature, in sharp contrast to the previously treated problem of a large polaron in a one-dimensional Einstein lattice.
We calculate the real space and time formation of a polaron quasiparticle from a bare electron. The time-dependent Schr\"odinger equation for the Holstein model of electron-phonon coupling is numerically integrated in a large Hilbert space to obtain the time evolution of the electron and phonon densities and the electron-phonon (el-ph) correlation functions. The quantum dynamical nature of the phonons is preserved. As the el-ph coupling increases, qualitative changes in polaron formation occur when the one-phonon polaron bound state forms. A potential barrier between the quasifree and heavy polaron states exists in dimensions $D\ensuremath{\geqslant}2$, consistent with earlier adiabatic theory. We compare to recent experiments.
A dynamical mean-field theory of the small polaron problem is presented, which becomes exact in the limit of infinite dimensions. The ground-state properties and the one-electron spectral function are obtained for a single electron interacting with Einstein phonons by a mapping of the lattice problem onto a polaronic impurity model. The one-electron propagator of the impurity model is calculated through a continued fraction expansion, at both zero and finite temperature, for any electron-phonon coupling and phonon energy. In contrast to the ground-state properties, such as the effective polaron mass, which show a continuous behavior as the coupling is increased, spectral properties exhibit a sharp qualitative change at low enough phonon frequency: beyond a critical coupling, one energy gap and then more open in the density of states at low energy, while the high-energy part of the spectrum is broad and can be qualitatively explained by a strong coupling adiabatic approximation. As a consequence, narrow and coherent low-energy subbands coexist with an incoherent featureless structure at high energy. The subbands denote the formation of quasiparticle polaron states. Also, divergencies of the self-energy may occur in the gaps. At finite temperature such an effect triggers an important damping and broadening of the polaron subbands. On the other hand, in the large phonon frequency regime such a separation of energy scales does not exist and the spectrum always has a multipeaked structure.
How a polaron loses its quasiparticle coherence with increasing temperature is a long-standing open problem. Holstein addressed it in 1959 only in the extreme antiadiabatic, strong-coupling limit, while more recent numerically exact approaches are largely restricted to one dimension. Here we solve this problem on square and simple cubic lattices across the weak-, intermediate-, and strong-coupling regimes. We show that the polaron effective mass m∗m^*m∗ and inverse lifetime 1/τ1/τ1/τ increase monotonically with temperature until, at T∼0.5 ΩT \sim 0.5\,ΩT∼0.5Ω, the quasiparticle peak dissolves into a broad incoherent thermal continuum. The phonon frequency ΩΩΩ therefore defines a universal coherence scale, independent of dimensionality and coupling strength, validating Holstein's prediction far beyond the regime in which it was derived. These results follow from a finite-temperature generalization of the Momentum Average (MA) approximation, yielding a closed-form, diagrammatically derived self-energy that is asymptotically exact in the strong-coupling limit at all temperatures. Benchmark comparisons demonstrate excellent quantitative agreement of the resulting 1D spectral functions with the numerically exact Variational Exact Diagonalization-Finite-Temperature Lanczos Method (VED-FTLM) and finite-TTT Density Matrix Renormalization Group (DMRG).
Keeping the full quantum nature of the problem, we compute the relaxation time of the Holstein polaron in one dimension after it was driven far from the equilibrium by a strong oscillatory pulse. Just after the pulse, the polaron's kinetic energy increases and subsequently exhibits a relaxation-type decrease with simultaneous emission of phonons. In the weak coupling regime, partial tunneling of the electron from the polaron self-potential is observed. The inverse relaxation time is for small values of electron-phonon coupling λ linear with λ, while it deviates downwards from the linear regime at λ>/~0.1/ω(0). The imaginary part of the equilibrium self-energy shows good agreement with the inverse relaxation time obtained from nonequilibrium simulations.
The formation of a polaron quasiparticle from a bare electron is studied in the framework of the Holstein model of electron-phonon coupling. Using Schrödinger's formalism, we calculate the time evolution of the distribution of the electron and phonon density, lattice deformation, and the electron-phonon (el-ph) correlation functions in real space. The quantum dynamical nature of the phonons is preserved. The polaron formation time is related to the dephasing time of the continuum of unbound phonon excited states in the spectral function, which depends on the phonon frequency and the el-ph coupling strength. As the el-ph coupling increases, qualitative changes in polaron formation occur when the one-phonon polaron bound state forms. In the adiabatic regime, we find that a potential barrier between the quasi-free and heavy polaron states exists in both 2D and 3D, which is crucial for polaron formation dynamics. We compare to recent experiments.