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Register a new userCalculation of excited polaron states in the Holstein model
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Osor S. Barisic
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An exact diagonalization technique is used to investigate the low-lying excited polaron states in the Holstein model for the infinite one-dimensional lattice. For moderate values of the adiabatic ratio, a new and comprehensive picture, involving three excited (coherent) polaron bands below the phonon threshold, is obtained. The coherent contribution of the excited states to both the single-electron spectral density and the optical conductivity is evaluated and, due to the invariance of the Hamiltonian under the space inversion, the two are shown to contain complementary information about the single-electron system at zero temperature. The chosen method reveals the connection between the excited bands and the renormalized local phonon excitations of the adiabatic theory, as well as the regime of parameters for which the electron self-energy has notable non-local contributions. Finally, it is shown that the hybridization of two polaron states allows a simple description of the ground and first excited state in the crossover regime.
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The eigenstate thermalization hypothesis (ETH) is a successful theory that provides sufficient criteria for ergodicity in quantum many-body systems. Most studies were carried out for Hamiltonians relevant for ultracold quantum gases and single-component systems of spins, fermions, or bosons. The paradigmatic example for thermalization in solid-state physics are phonons serving as a bath for electrons. This situation is often viewed from an open-quantum system perspective. Here, we ask whether a minimal microscopic model for electron-phonon coupling is quantum chaotic and whether it obeys ETH, if viewed as a closed quantum system. Using exact diagonalization, we address this question in the framework of the Holstein polaron model. Even though the model describes only a single itinerant electron, whose coupling to dispersionless phonons is the only integrability-breaking term, we find that the spectral statistics and the structure of Hamiltonian eigenstates exhibit essential properties of the corresponding random-matrix ensemble. Moreover, we verify the ETH ansatz both for diagonal and offdiagonal matrix elements of typical phonon and electron observables, and show that the ratio of their variances equals the value predicted from random-matrix theory.
The paper deals with the ground and the first excited state of the polaron in the one dimensional Holstein model. Various variational methods are used to investigate both the weak coupling and strong coupling case, as well as the crossover regime between them. Two of the methods, which are presented here for the first time, introduce interesting elements to the understanding of the nature of the polaron. Reliable numerical evidence is found that, in the strong coupling regime, the ground and the first excited state of the self-trapped polaron are well described within the adiabatic limit. The lattice vibration modes associated with the self-trapped polarons are analyzed in detail, and the frequency softening of the vibration mode at the central site of the small polaron is estimated. It is shown that the first excited state of the system in the strong coupling regime corresponds to the excitation of the soft phonon mode within the polaron. In the crossover regime, the ground and the first excited state of the system can be approximated by the anticrossing of the self-trapped and the delocalized polaron state. In this way, the connection between the behavior of the ground and the first excited state is qualitatively explained.
We discuss polaron formation in disordered electron-phonon systems.
We study Holstein polarons in three-dimensional anisotropic materials. Using a variational exact diagonalization technique we provide highly accurate results for the polaron mass and polaron radius. With these data we discuss the differences between polaron formation in dimension one and three, and at small and large phonon frequency. Varying the anisotropy we demonstrate how a polaron evolves from a one-dimensional to a three-dimensional quasiparticle. We thereby resolve the issue of polaron stability in quasi-one-dimensional substances and clarify to what extent such polarons can be described as one-dimensional objects. We finally show that even the local Holstein interaction leads to an enhancement of anisotropy in charge carrier motion.
The behavior of the 1D Holstein polaron is described, with emphasis on lattice coarsening effects, by distinguishing between adiabatic and nonadiabatic contributions to the local correlations and dispersion properties. The original and unifying systematization of the crossovers between the different polaron behaviors, usually considered in the literature, is obtained in terms of quantum to classical, weak coupling to strong coupling, adiabatic to nonadiabatic, itinerant to self-trapped polarons and large to small polarons. It is argued that the relationship between various aspects of polaron states can be specified by five regimes: the weak-coupling regime, the regime of large adiabatic polarons, the regime of small adiabatic polarons, the regime of small nonadiabatic (Lang-Firsov) polarons, and the transitory regime of small pinned polarons for which the adiabatic and nonadiabatic contributions are inextricably mixed in the polaron dispersion properties. The crossovers between these five regimes are positioned in the parameter space of the Holstein Hamiltonian.
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