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Journal of Physics Condensed Matter

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

Monodeep Chakraborty, A. N. Das, Atisdipankar Chakrabarti

Published Dec 16, 2010• 14 citations
Publisher

Abstract

We present the effect of next-nearest-neighbor hopping on Holstein polarons. The energy and wavefunction of the ground state and first excited state are obtained by using a conjugate-gradient technique on the variational Hilbert space of the electron-phonon (e-ph) system. We increase the size of the variational space systematically to obtain high accuracy. With the converged wavefunction at our disposal we obtain various physical quantities and correlation functions to get a holistic insight into the physics of e-ph interaction. Our study reveals that the effect of next-nearest-neighbor hopping is most prominent at the physically interesting crossover regime of the e-ph coupling and in the adiabatic regime. We have also performed analytical strong coupling second order perturbation with a Lang-Firsov (LF) phonon basis to account for some features in the strong coupling regime.

DOI
10.1088/0953-8984/23/2/025601

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arXiv:cond-mat/0101162•Physical review. B, Condensed matter•Mar 12, 2002•40 citations
We present the effect of next-nearest-neighbor hopping on Holstein polarons. The energy and wavefunction of the ground state and first excited state are obtained by using a conjugate-gradient technique on the variational Hilbert space of the electron-phonon (e-ph) system. We increase the size of the variational space systematically to obtain high accuracy. With the converged wavefunction at our disposal we obtain various physical quantities and correlation functions to get a holistic insight into the physics of e-ph interaction. Our study reveals that the effect of next-nearest-neighbor hopping is most prominent at the physically interesting crossover regime of the e-ph coupling and in the adiabatic regime. We have also performed analytical strong coupling second order perturbation with a Lang-Firsov (LF) phonon basis to account for some features in the strong coupling regime.
Employing a largely unbiased variational exact diagonalization technique, we analyze the consequences of longer-ranged electron hopping and electron-phonon interaction on polaron formation in one dimension. Having at our disposal the accurate ground-state energy and wave function, we calculate and discuss various physical quantities, such as the renormalized band structure, effective mass, wave-function renormalization factor, phonon dressing, and Drude weight, characterizing the properties of the polaronic quasiparticle. We demonstrate that the electron-phonon coupling affects the relative strength of the nearest neighbor (NN) and next nearest neighbor (NNN) hopping processes in a dynamic way. Most notably we observe that the minimum of the polaron band, occurring at a finite momentum for large negative ratio between NN and NNN transfer, jumps to zero momentum as the electron-phonon coupling exceeds a critical one, thereby causing a rather sharp polaron transition in the one-dimensional extended Holstein model. The signatures of this transition are seen in the effective mass and polaron mobility, and therefore should be easily detectable by transport measurements.
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.
We introduce a variational wave function to study the polaron formation when the electronic transfer integral depends on the relative displacement between nearest-neighbor sites giving rise to a nonlocal electron-phonon coupling with optical phonon modes. We characterize the polaron crossover by analyzing ground-state properties such as the energy, the electron-lattice correlation function, the average phonon occupation, and the quasiparticle spectral weight. Variational results are found in good agreement with numerical exact diagonalization of small clusters,and follow the correct perturbative result at weak coupling. We determine the polaronic phase diagram and we find that the tendency towards strong localization is hindered from the pathological sign change of the effective next-nearest-neighbor hopping.
The influence of next-nearest-neighbor electron hopping ${t}^{\ensuremath{'}}$ on the polaron and bipolaron formation in a square Hubbard-Holstein model is investigated within a variational approach. The results for electron-phonon and electron-electron correlation functions show that a negative value of ${t}^{\ensuremath{'}}$ induces a strong anisotropy in the lattice distortions favoring the formation of nearest-neighbor intersite bipolaron. The role of ${t}^{\ensuremath{'}},$ electron-phonon and electron-electron interactions is briefly discussed in view of the formation of charged striped domains.
We look for an analytical method which can describe the Holstein model over the entire region of electron–phonon (e–ph) coupling strength. Considering a toy model of two sites the perturbation expansions are developed for the Holstein Hamiltonian using different standard phonon bases. It is found that the modified Lang Firsov phonon basis shows satisfactory convergence for almost the entire range of e–ph coupling from the antiadiabatic limit to the intermediate range of hopping. This method is used to study the magnetic transition and the small to large polaron crossover in a double exchange model with e–ph interaction. Implications of the results in the context of manganites are discussed.
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, presented here, 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.