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arXiv:cond-mat/0011180 · Physical review. B, Condensed matter

Polaron features of the one-dimensional Holstein molecular crystal model

V. Cataudella, G. De Filippis, Giuseppe Iadonisi

Published Jul 15, 2000• 35 citations
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Abstract

The polaron features of the one-dimensional Holstein model are investigated by improving a variational method introduced recently and based on a linear superposition of Bloch states that describe large and small polaron wave functions. The mean number of phonons, the polaron kinetic energy, the electron-phonon local correlation function, and the ground-state spectral weight are calculated and discussed. A crossover regime between large and small polarons for any value of the adiabatic parameter ${\ensuremath{\omega}}_{0}/t$ is found and a polaron phase diagram is proposed.

DOI
10.1103/physrevb.62.1496

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arXiv:cond-mat/9712238•Physical review. B, Condensed matter•Sep 1, 1998•101 citations
The polaron features of the one-dimensional Holstein model are investigated by improving a variational method introduced recently and based on a linear superposition of Bloch states that describe large and small polaron wave functions. The mean number of phonons, the polaron kinetic energy, the electron-phonon local correlation function, and the ground-state spectral weight are calculated and discussed. A crossover regime between large and small polarons for any value of the adiabatic parameter \ensuremathω0/t{\ensuremath{\omega}}_{0}/t\ensuremathω0​/t is found and a polaron phase diagram is proposed.
A variational technique is developed to investigate the polaronic features of the Holstein molecular-crystal model. It is based on a linear superposition of Bloch states that describe large and small polaron wave functions. It is shown that this method provides a very good description of the regime characterized by intermediate values of the electron-phonon coupling constant (the so-called intermediate polaron) for any value of the adiabatic parameter ${\ensuremath{\omega}}_{0}/t.$ The polaron ground state energy in one and two dimensions is calculated and successfully compared with the best estimates available providing a clear physical interpretation of the intermediate polaron. The band structure, the spectral weight of the ground state and the lattice displacement associated to the polaron are also calculated and discussed. The method has the advantage of requiring very little computational effort.
The ground state of the Holstein molecular crystal model of a single electron in one dimension is studied using the Global-Local variational method, analyzing in particular the total energy, kinetic energy, phonon energy, and interaction energy over a broad region of the polaron parameter space. Through the application of objective criteria, a curve is identified that simply, accurately, and robustly locates the self-trapping transition separating small polaron and large polaron behavior. Particular attention is given to the kinetic energy, which is compared quantitatively with other perturbative and nonperturbative methods.
The polaron features for long-range electron–phonon interaction are investigated by extending a variational approach previously proposed for the study of systems with local coupling. The ground state spectral weight, the average kinetic energy, the mean number of phonons, and the electron–lattice correlation function are discussed for a wide range of model parameters focusing on the adiabatic regime and comparing the results with the short-range case (Holstein model). A strong mixing of electronic and phononic degrees of freedom for small values of the electron–phonon coupling constant is found in the adiabatic case due to the long-range interaction. Finally a polaron ‘phase diagram’ is proposed.
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest computational resources (12-digit accuracy for the one-dimensional polaron energy at intermediate coupling). We compute ground-state and low-lying excited-state properties of the model at continuous values of the wave vector k in essentially all parameter regimes. Our results for the polaron energy band, effective mass, and correlation functions compare favorably with those of other numerical techniques, including the density-matrix renormalization-group technique, the global-local method, and the exact diagonalization technique. We find a phase transition for the first excited state between a bound and unbound system of a polaron and an additional phonon excitation. The phase transition is also treated in strong-coupling perturbation theory.
Based on a recently developed variational method, we explore the properties of the Holstein polaron on an infinite lattice in D dimensions, where 1< D< 4.1<~D<~4.1< D< 4. The computational method converges as a power law, so that highly accurate results can be achieved with modest resources. We present the most accurate ground state energy (with no small parameter) to date for polaron problems, 21 digits for the one-dimensional (1D) polaron at intermediate coupling. The dimensionality effects on polaron band dispersion, effective mass, and electron-phonon (el-ph) correlation functions are investigated in all coupling regimes. It is found that the crossover to large effective mass of the higher-dimensional polaron is much sharper than the 1D polaron. The correlation length between the electron and phonons decreases significantly as the dimension increases. Our results compare favorably with those of the quantum Monte Carlo, dynamical mean-field theory, density-matrix renormalization-group, and Toyozawa variational methods. We demonstrate that the Toyozawa wave function is qualitatively correct for the ground-state energy and the two-point electron-phonon correlation functions, but fails for the three-point functions. Based on this finding, we propose an improved Toyozawa variational wave function.
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very efficient variational Lanczos method, we are able to analyze the ground-state properties of the system in the weak- and strong-coupling, adiabatic and nonadiabatic regimes on lattices large enough to eliminate finite-size effects. In particular, we obtain the complete phase diagram and comment on the existence of a critical length for self-trapping in finite (closed) one-dimensional systems. In order to characterize large and small polaron states we calculate self-consistently the lattice distortions and the particle-phonon correlation functions. In the strong-coupling case, two distinct types of small polaron states are shown to be possible according to the relative importance of static displacement field and dynamic polaron effects. Special emphasis is on the intermediate-coupling regime, which we also study by means of direct diagonalization, preserving the full dynamics and quantum nature of phonons. The crossover from large to small polarons shows up in a strong decrease of the kinetic energy accompanied by a substantial change in the optical absorption spectra. We show that our numerical results in all important limiting cases reveal excellent agreement with both analytical perturbation theory predictions and very recent density matrix renormalization group data.