Holstein Polaron Research Articles

Effect of dispersive optical phonons on the behavior of a Holstein polaron

We use the approximation-free Bold Diagrammatic Monte Carlo technique to study the effects of a finite dispersion of the optical phonon mode on the properties of the Holstein polaron, especially its effective mass. For weak electron-phonon coupling the effect is very small, but it becomes significant for moderate and large electron-phonon coupling. The effective mass is found to increase (decrease) if the phonon dispersion has a negative (positive) curvature at the centre of the Brillouin zone.

Entanglement dynamics of two qubits coupled individually to Ohmic baths

Developed originally for the Holstein polaron, the Davydov D1 ansatz is an efficient, yet extremely accurate trial state for time-dependent variation of the spin-boson model [N. Wu, L. Duan, X. Li, and Y. Zhao, J. Chem. Phys. 138, 084111 (2013)]. In this work, the Dirac-Frenkel time-dependent variational procedure utilizing the Davydov D1 ansatz is implemented to study entanglement dynamics of two qubits under the influence of two independent baths. The Ohmic spectral density is used without the Born-Markov approximation or the rotating-wave approximation. In the strong coupling regime finite-time disentanglement is always found to exist, while at the intermediate coupling regime, the entanglement dynamics calculated by Davydov D1 ansatz displays oscillatory behavior in addition to entanglement disappearance and revival.

Formation and local symmetry of the Holstein polaron in the t–J model

The formation and local symmetry of a spin–lattice polaron has been investigated semiclassically in planar Holstein t–J-like models within the exact diagonalization method. Due to the interplay of strong correlations and electron–lattice interaction, the doped hole may either move freely or lead to the localized spin–lattice distortion and form a Holstein polaron. The formation of a polaron breaks the translational symmetry by suppression of antiferromagnetic correlations and inducement of ferromagnetic correlations locally. Moreover, the breaking of local rotational symmetry around the polaron has been shown. The ground state is generically a parity singlet and the first excited state may be a parity doublet. Further consequences of the density of states spectra for comparison with scanning tunneling microscopy experiments are discussed.

Relaxation Dynamics of the Holstein Polaron

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.

Perturbational study of the lifetime of a Holstein polaron in the presence of weak disorder

Using the momentum average (MA) approximation, we find an analytical expression for the disorder-averaged Green's function of a Holstein polaron in a three-dimensional simple cubic lattice with random on-site energies. The on-site disorder is assumed to be weak compared to the kinetic energy of the polaron, and is treated perturbationally. Within this scheme, the states at the bottom of the polaron band are found to have an infinite lifetime, signaling a failure of perturbation theory at these energies. The higher-energy polaron states have a finite lifetime. We study this lifetime and the disorder-induced energy shift of these eigenstates for various strengths of disorder and electron-phonon coupling. We compare our findings to the predictions of Fermi's golden rule and the average $T$-matrix method, and find a significant quantitative discrepancy at strong electron-phonon coupling, where the polaron lifetime is much shorter than Fermi's golden rule prediction. We attribute this to the renormalization of the on-site potential by the electron-phonon coupling.

Electrical conductivity of zigzag carbon nanotubes including Holstein polarons

Electrical conductivity of metallic zigzag carbon nanotube is investigated in the context of Holstein model using Green’s function approach. The effects of radius of carbon nanotube, temperature and electron phonon coupling strength on the electrical conductivity of zigzag nanotubes are investigated. It is seen that electrical conductivity increases as a function of temperature at low temperature and gets a maximum value then decays at high temperature. Moreover electrical conductivity increases when CNT diameter increases and decreases with electron phonon interaction strength.

Dynamics of a Holstein polaron with off-diagonal coupling

Dynamics of a one-dimensional Holstein polaron with off-diagonal exciton-phonon coupling is studied by employing the Dirac-Frenkel time-dependent variational principle. The trial state used is the Davydov D(2) Ansatz with two sets of variational parameters, one for each constituting particle in the linearly coupled exciton-phonon system. Validity of the approach is carefully checked by quantifying how faithfully the trial state follows the Schrödinger equation. A close examination of variational outputs reveals fine details of polaron dynamics and intricacies of dynamic exciton-phonon correlations. In the absence of diagonal coupling, the change in the polaron effective mass hinges on the sign of the transfer integral due to the antisymmetric nature of the off-diagonal coupling. The role of the off-diagonal coupling switches from being an agent of transport at moderate coupling strengths to that of localization at large coupling strengths. Increasing the phonon bandwidth leads to a reduced polaron effective mass at the zone center and an overall lowering of the polaron band.

Trapping of three-dimensional Holstein polarons by various impurities

We study the bound states of a three-dimensional Holstein polaron near various kinds of single impurities, using the momentum-average approximation. We show that the electron-phonon coupling is responsible for a strong renormalization of the impurity potential, resulting in an effective potential with significant retardation effects, which describes essential physics ignored by ``instantaneous'' approximations. The accuracy of our approximation is gauged by comparison with results from diagrammatic Monte Carlo for the case of an impurity that modifies the on-site energy of the electron. We also discuss impurities that modify the local strength of the electron-phonon coupling as well as isotope substitutions that change both the electron-phonon coupling and the phonon frequency, and contrast and highlight the difference between these cases.

Stationary soliton solutions for large adiabatic Holstein polaron in magnetic field in anisotropic solids

Large adiabatic polarons in anisotropic crystals in the presence of constant magnetic field have been studied within the Holstein molecular crystal model in the continuum approximation. It was shown that magnetic field directed along the symmetry axis induces transverse confinement which may stabilize large polarons. They represent localized (soliton-like) nonlinear structure uniformly propagating along the symmetry axis and rotating around it in the same time. Such objects exist in 3D lattice provided that coupling constant and magnetic field do not exceed certain critical values. In contrast with pure 1D systems existence of large polarons is possible in a quite wider region of the values of coupling constant which may attain considerably higher values than in the pure 1D media. Furthermore, polaron effective mass, depending on the intensity of the applied magnetic field, may be considerably lighter than that of the the pure 1D polarons for the same values of coupling constant. This is the most significant difference with respect to pure 1D systems in the absence of magnetic field and may have substantial impact on polaron transport properties.

Classical simulation of the Hubbard-Holstein dynamics with optical waveguide lattices

A classical analog simulator of the two-site Hubbard-Holstein model, describing the dynamics of two correlated electrons coupled with local phonons, is proposed based on light transport in engineered optical waveguide arrays. Our photonic analog simulator enables to map the temporal dynamics of the quantum system in Fock space into spatial propagation of classical light waves in the evanescently-coupled waveguides of the array. In particular, in the strong correlation regime the periodic temporal dynamics, related to the excitation of Holstein polarons with equal energy spacing, can be visualized as a periodic self-imaging phenomenon of the light beam along the waveguide array and explained in terms of generalized Bloch oscillations of a single particle in a semi-infinite inhomogeneous tight-binding lattice.

Optical Conductivity of the Holstein Polaron

The momentum average approximation is used to derive a new kind of nonperturbational analytical expression for the optical conductivity (OC) of a Holstein polaron at zero temperature. This provides insight into the shape of the OC, by linking it to the structure of the polaron's phonon cloud. Our method works in any dimension, properly enforces selection rules, can be systematically improved, and also generalizes to momentum-dependent couplings. Its accuracy is demonstrated by a comparison with the first detailed set of three-dimensional numerical OC results, obtained using the approximation-free diagrammatic Monte Carlo method.

Nonequilibrium dynamics of the Holstein polaron driven by an external electric field

This work represents a fundamental study of a Holstein polaron in one dimension driven away from the ground state by a constant electric field. Taking fully into account quantum effects we follow the time-evolution of the system from its ground state as the constant electric field is switched on at t = 0, until it reaches a steady state. At weak electron phonon coupling (EP) the system experiences damped Bloch oscillations (BO) characteristic for noninteracting electron band. An analytic expression of the steady state current is proposed in terms of weak EP coupling and large electric field. For moderate values of EP coupling the oscillations are almost critically damped and the system reaches the steady state after a short time. In the strong coupling limit weakly damped BO, consistent with nearly adiabatic evolution within the polaron band, persist up to extremely large electric fields. A traveling polaron under the influence of the electric field leaves behind a trail of phonon excitations absorbing the excess energy gained from the electric field. The shape of the traveling polaron is investigated in details.

The effects of electron-phonon interactions on bandgaps

I compute the spectral functions of a 1D Holstein polaron moving in a modulated potential, to examine the effects of electron-phonon interactions on band gaps. The imaginary time Green function is computed using diagrammatic quantum Monte Carlo, which exactly sums the diagrammatic series. From the imaginary time Green function, spectral functions are computed. The electron-phonon interaction flattens the electronic dispersion and leads to an increase in the gap at momentum k = π/2. At strong coupling, polaron sidebands form in the gap. These results demonstrate the strong effect that electron-phonon interactions can have on band gaps.

Spatiotemporal evolution of polaronic states in finite quantum systems

We study the quantum dynamics of small polaron formation and polaron transport through finite quantum structures in the framework of the one-dimensional Holstein model with site-dependent potentials and interactions. Combining Lanczos diagonalization with Chebyshev moment expansion of the time evolution operator, we determine how different initial states, representing stationary ground states or injected wave packets, after an electron-phonon interaction quench, develop in real space and time. Thereby, the full quantum nature and dynamics of electrons and phonons is preserved. We find that the decay out of the initial state sensitively depends on the energy and momentum of the incoming particle, the electron-phonon coupling strength, and the phonon frequency, whereupon bound polaron-phonon excited states may emerge in the strong-coupling regime. The tunneling of a Holstein polaron through a quantum wall/dot is generally accompanied by strong phonon number fluctuations due to phonon emission and re-absorption processes.

Electron motion in a Holstein molecular chain in an electric field

A charge motion in an electric field in a Holstein molecular chain is modeled in the absence of dissipation. It is shown that in a weak electric field a Holstein polaron moves uniformly experiencing small oscillations of its shape. These oscillations are associated with the chain's discreteness and caused by the presence of Peierls-Nabarro potential there. The critical value of the electric field intensity at which the moving polaron starts oscillating at Bloch frequency is found. It is shown that the polaron can demonstrate Bloch oscillations retaining its shape. It is also shown that a breathing mode of Bloch oscillations can arise. In all cases the polaron motion along the chain is infinite.

Study of the one-dimensional Holstein model with next-nearest-neighbor hopping

We present the effect of next-nearest-neighbor hopping on Holstein polarons. Theenergy and wavefunction of the ground state and first excited state are obtainedby using a conjugate-gradient technique on the variational Hilbert space of theelectron–phonon (e–ph) system. We increase the size of the variational spacesystematically to obtain high accuracy. With the converged wavefunction at ourdisposal we obtain various physical quantities and correlation functions to geta holistic insight into the physics of e–ph interaction. Our study reveals thatthe effect of next-nearest-neighbor hopping is most prominent at the physicallyinteresting crossover regime of the e–ph coupling and in the adiabatic regime. Wehave also performed analytical strong coupling second order perturbation with aLang–Firsov (LF) phonon basis to account for some features in the strong couplingregime.

Variational study of polaron dynamics with the Davydov Ansätze

AbstractWe derive explicit expressions for the amplitudes of the deviation vectors for the time‐dependent Davydov D1, D2 and $ {\tilde {\rm D}} $ Ansätze from the exact solution of the Schrödinger equation for the Holstein polaron.By comparing the deviation amplitudes with the system energies, a systematic study is carried out on the validity of the Davydov Ansätze. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Holstein magnetopolarons: From Landau levels to Hofstadter butterflies

We study the Holstein polaron in transverse magnetic field using nonperturbational methods. At strong fields and large coupling, we show that the polaron has a Hofstadter spectrum, however, very distorted and of lower symmetry than that of a (heavier) bare particle. For weak magnetic fields, we identify nonperturbational behavior of the Landau levels not previously known.

Emergence of states in the phonon spectral function of the Holstein polaron below and above the one-phonon continuum

We investigate the low-energy properties of the Holstein polaron through calculation of the $q$-dependent phonon spectral function using an improved exact-diagonalization technique, defined over a variational Hilbert space. We perform a comprehensive study of the low-energy excitations of the polaron. Beside the energy range, where the additional phonon excitation is unbound, we observe separate coherent peaks which correspond to bound and antibound states of a polaron and additional phonon quanta. These novel states can be observed for intermediate and strong electron-phonon coupling strengths, as well as below and above the unbound one-phonon excitation spectrum. A detailed investigation of their properties is presented. We find good agreement between the phonon spectral function obtained from the first-order strong-coupling perturbation theory and numerical results.

Dynamics of a one-dimensional Holstein polaron with the Davydov ansätze

Following the Dirac-Frenkel time-dependent variational principle, dynamics of a one-dimensional Holstein polaron is probed by employing the Davydov D2 Ansatz with two sets of variational parameters, one for each constituting particle in the exciton-phonon system, and a simplified variant of the Davydov D1 Ansatz, also known as the $\tilde{D}$ Ansatz, with an additional set of phonon displacement parameters. A close examination of variational outputs from the two trial states reveals fine details of the polaron structure and intricacies of dynamic exciton-phonon interactions. Superradiance coherence sizes, speeds of exciton-induced phonon wave packets, linear optical absorption, and polaron energy compositions are also included in the study.