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arXiv:cond-mat/9807094 · Physical review. B, Condensed matter

Holstein model in infinite dimensions at half-filling

Patrizia Benedetti, R. Zeyher

Published Dec 1, 1998• 73 citations
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Abstract

The normal state of the Holstein model is studied at half-filling in infinite dimensions and in the adiabatic regime. The dynamical mean-field equations are solved using perturbation expansions around the extremal paths of the effective action for the atoms. We find that the Migdal-Eliashberg expansion breaks down in the metallic state if the electron-phonon coupling $\ensuremath{\lambda}$ exceeds a value of about 1.3 in spite of the fact that the formal expansion parameter $\ensuremath{\lambda}{\ensuremath{\omega}}_{0}{/E}_{F} ({\ensuremath{\omega}}_{0}$ is the phonon frequency, ${E}_{F}$ the Fermi energy) is much smaller than 1. The breakdown is due to the appearance of more than one extremal path of the action. We present numerical results which illustrate in detail the evolution of the local Green's function, the self-energy, and the effective atomic potential as a function of $\ensuremath{\lambda}.$

DOI
10.1103/physrevb.58.14320

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The normal state of the Holstein model is studied at half-filling in infinite dimensions and in the adiabatic regime. The dynamical mean-field equations are solved using perturbation expansions around the extremal paths of the effective action for the atoms. We find that the Migdal-Eliashberg expansion breaks down in the metallic state if the electron-phonon coupling \ensuremathλ\ensuremath{\lambda}\ensuremathλ exceeds a value of about 1.3 in spite of the fact that the formal expansion parameter \ensuremathλ\ensuremathω0/EF(\ensuremathω0\ensuremath{\lambda}{\ensuremath{\omega}}_{0}{/E}_{F} ({\ensuremath{\omega}}_{0}\ensuremathλ\ensuremathω0​/EF​(\ensuremathω0​ is the phonon frequency, EF{E}_{F}EF​ the Fermi energy) is much smaller than 1. The breakdown is due to the appearance of more than one extremal path of the action. We present numerical results which illustrate in detail the evolution of the local Green's function, the self-energy, and the effective atomic potential as a function of \ensuremathλ.\ensuremath{\lambda}.\ensuremathλ.
We investigate the applicability of Migdal--Eliashberg (ME) theory by revisiting Migdal's analysis within the dynamical mean-field theory framework. First, we compute spectral functions, the quasi-particle weight, the self energy, renormalised phonon frequency and resistivity curves of the half-filled Holstein model. We demonstrate how ME theory has a phase-transition-like instability at intermediate coupling, and how the Engelsberg--Schrieffer (ES) picture is complicated by low-energy excitations from higher order diagrams (demonstrating that ES theory is a very weak coupling approach). Through consideration of the lowest-order vertex correction, we analyse the applicability of ME theory close to this transition. We find a breakdown of the theory in the intermediate coupling adiabatic limit due to a divergence in the vertex function. The region of applicability is mapped out, and it is found that ME theory is only reliable in the weak coupling adiabatic limit, raising questions about the accuracy of recent analyses of cuprate superconductors which do not include vertex corrections.
Monte Carlo simulations are performed to examine superconductivity and charge-density-wave fluctuations in the infinite-dimensional electron-phonon Holstein model. The electron-phonon system interpolates between an attractive, static, Falicov-Kimball model that always exhibits charge-density-wave order and an attractive, instantaneous, Hubbard model that always superconducts as a function of phonon frequency. The maximum charge-density-wave transition temperature at half-filling is an order of magnitude smaller than the effective electronic bandwidth and is virtually independent of the phonon frequency. The maximum superconducting transition temperature depends strongly on phonon frequency and is bounded from above by the maximum charge-density-wave transition temperature. The exact solution is compared to both weak-coupling expansions and strong-coupling expansions. The effective phonon potential becomes anharmonic and develops a double-well structure that deepens as the electron-phonon interaction increases.
The evolution of the properties of a finite density electronic system as a function of the electron-phonon coupling is investigated in the Holstein model using the dynamical mean-field theory (DMFT) that becomes exact in infinite dimensions. We compare the spinless fermion case, in which only isolated polarons can be formed, with the spinful model in which the polarons can bind and form bipolarons. In the latter case, the bipolaronic binding occurs within DMFT as a metal-insulator transition. In the adiabatic regime in which the phonon energy is small with respect to the electron hopping we compare numerically exact DMFT results with an analytical scheme inspired by the Born-Oppenheimer procedure. Within the latter approach, a truncation of the phononic Hilbert space leads to a mapping of the original model onto an Anderson spin-fermion model. In the anti-adiabatic regime (where the phonon energy exceeds the electronic scales) the standard treatment based on Lang-Firsov canonical transformation allows one to map the original model on to an attractive Hubbard model in the spinful case. The separate analysis of the two regimes supports the numerical evidence that the presence of well-defined polaronic lattice displacements is not necessarily associated to a metal-insulator transition, which is instead due to pairing between the carriers. The finite-dimensionality effects neglected in DMFT may lead to a finite conductivity in the bipolaronic state which is, however, not always associated with polaronic distortions. At the polaron crossover the Born-Oppenheimer approximation is shown to break down due to the entanglement of the electron-phonon state.
We study the Hubbard-Holstein model which includes both the electron-electron and electron-phonon interactions, characterized by UUU and ggg, respectively. The model is solved with UUU and ggg on an equal footing in the infinite dimensions by employing the dynamical mean-field theory in combination with Wilson's numerical renormalization group. A zero temperature phase diagram of symmetry unbroken states at half filling is mapped out which exhibits the interplay between the two kinds of interactions and combines the two separately studied interaction-driven metal-insulator transitions of the Hubbard and Holstein models within a single frame. The ground state is metallic when both UUU and ggg are small, but is insulating when UUU or ggg is large, referred to as, respectively, Mott-Hubbard insulator (MHI) and bipolaron insulator (BPI). As the phase boundary between the metallic and MHI (BPI) states is approached from the metallic region, the quasiparticle weight zzz goes to 0 continuously (discontinuously). Moreover, the two insulating states are distinct and cannot be adiabatically connected, and there is a first order phase transition between them.
We present a numerical study of the Hubbard-Holstein model in one dimension at half filling, including finite-frequency quantum phonons. At half filling, the effects of the electron-phonon and electron-electron interactions compete with the Holstein phonon coupling acting as an effective negative Hubbard on-site interaction U that promotes on-site electron pairs and a Peierls charge-density wave state. Most previous work on this model has assumed that only Peierls or Mott phases are possible at half filling. However, there has been speculation that a third metallic phase exists between the Peierls and Mott phases. We confirm the intermediate phase, and show that the Luttinger liquid correlation exponent K(rho) >1 in this region, indicating dominant superconducting pair correlations. We explore the full phase diagram as a function of Hubbard U, phonon coupling constant, and phonon frequency.
We present a method for solving impurity models with electron-phonon coupling, which treats the phonons efficiently and without approximations. The algorithm is applied to the Holstein-Hubbard model in the dynamical mean field approximation, where it allows access to strong interactions, very low temperatures, and arbitrary fillings. We show that a renormalized Migdal-Eliashberg theory provides a reasonable description of the phonon contribution to the electronic self-energy in strongly doped systems, but fails if the quasiparticle energy becomes of order of the phonon frequency.