Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average correlation among many electrons in a crystal. In the periodic potential of the crystal with lattice constant larger than the effective Bohr radius of the valence electrons, these correlated electron pairs can form a metastable energy band above the corresponding single-electron band separated by an energy gap. In order to determine if these metastable electron pairs can be stabilized, we calculate the many-electron exchange-correlation renormalization and the polaron correction to the two-band system with single electrons and electron pairs. We find that the electron-phonon interaction is essential to counterbalance the Coulomb repulsion and to stabilize the electron pairs. The interplay of the electron-electron and electron-phonon interactions, manifested in the exchange-correlation energies, polaron effects, and screening, is responsible for the formation of electron pairs (bipolarons) that are located on the Fermi surface of the single-electron band.
Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average correlation among many electrons in a crystal. In the periodic potential of the crystal with lattice constant larger than the effective Bohr radius of the valence electrons, these correlated electron pairs can form a metastable energy band above the corresponding single-electron band separated by an energy gap. In order to determine if these metastable electron pairs can be stabilized, we calculate the many-electron exchange-correlation renormalization and the polaron correction to the two-band system with single electrons and electron pairs. We find that the electron-phonon interaction is essential to counterbalance the Coulomb repulsion and to stabilize the electron pairs. The interplay of the electron-electron and electron-phonon interactions, manifested in the exchange-correlation energies, polaron effects, and screening, is responsible for the formation of electron pairs (bipolarons) that are located on the Fermi surface of the single-electron band.
We study possible quantum states of two correlated electrons in a two-dimensional periodic potential and find a metastable energy band of electron pairs between the two lowest single-electron bands. These metastable states result from interplay of the electron-electron Coulomb interaction and the strength of the crystal potential. The paired electrons are bound in the same unit cell in relative coordinates with an average distance between them of approximately one third of the crystal period. Furthermore, we discuss how such electron pairs can possibly be stabilized in a many-electron system.
The energy of a large bipolaron is calculated for various spacings between the centers of the polarization potential wells of the two polarons with allowance made for electron correlations (i.e., the explicit dependence of the wave function of the system on the distance between the electrons) and for permutation symmetry of the two-electron wave function. The lowest singlet and triplet 23 S states of the bipolaron are considered. The singlet polaron is shown to be stable over the range of ionic-bond parameter values η≤ηm≈0.143 (η=ɛ∞/ɛ0, where ɛ∞ and ɛ 0 are the high-frequency and static dielectric constants, respectively). There is a single energy minimum, corresponding to the single-center bipolaron configuration (similar to a helium atom). The binding energy of the bipolaron for η → 0 is J bp=−0.136512e 4 m */ℏ2ɛ ∞ 2 (e and m* are the charge and effective mass of a band electron), or 25.8% of the double polaron energy. The triplet bipolaron state (similar to an orthohelium atom) is energetically unfavorable in the system at hand. The single-center configuration of the triplet bipolaron corresponds to a sharp maximum in the distance dependence of the total energy J bp(R); therefore, a transition of the bipolaron to the orthostate (e.g., due to exchange scattering) will lead to decay of the bound two-particle state. The exchange interaction between polarons is antiferromagnetic (AFM) in character. If the conditions for the Wigner crystallization of a polaron gas are met, the AFM exchange interaction between polarons can lead to AFM ordering in the system of polarons.
In this work we investigate some aspects of the physics of strongly correlated systems by taking into account both electron-electron and electron-phonon interactions as basic mechanisms for reproducing electronic correlations in real materials. The relevance of the electron-electron interactions is discussed in the first part of this thesis in the framework of a self-consistent theoretical approach, named Composite Operator Method (COM), which accounts for the relevant quasi-particle excitations in terms of a set of composite operators that appear as a result of the modification imposed by the interactions on the canonical electronic fields. We show that the COM allows the calculation of all the relevant Green’s and correlation functions in terms of a number of unknown internal parameters to be determined self-consistently. Therefore, depending on the balance between unknown parameters and self-consistent equations, exact and approximate solutions can be obtained. By way of example, we discuss the application of the COM to the extended t-U- J-h model in the atomic limit, and to the two-dimensional single-band Hubbard model. In the former case, we show that the COM provides the exact solution of the model in one dimension. We study the effects of electronic correlations as responsible for the formation of a plethora of different charge and/or spin orderings. We report the phase diagram of the model, as well as a detailed analysis of both zero and finite temperature single-particle and thermodynamic properties. As far as the single-band Hubbard model is concerned, we illustrate an approximated selfconsistent scheme based on the choice of a two-field basis. We report a detailed analysis of many unconventional features that arise in single-particle properties, thermodynamics and system’s response functions. We emphasize that the accuracy of the COM in describing the effects of electronic correlations strongly relies on the choice of the basis, paving the way for possible multi-pole extensions to the twofield theory. To this purpose, we also study a three-field approach to the single-band Hubbard model, showing a significant step forward in the agreements with numerical data with respect to the two-pole results. The role of the electron-phonon interaction in the physics of strongly correlated systems is discussed in the second part of this thesis. We show that in highly polarizable lattices the competition between unscreened Coulomb and Fröhlich interactions results in a short-range polaronic exchange term Jp that favours the formation of local and light pairs of bosonic nature, named bipolarons, which condense with a critical temperature well in excess of hundred kelvins. These findings, discussed in the framework of the so-called polaronic t-Jp model, are further investigated in the presence of a finite on-site potential ~U , coming from the competition between on-site Coulomb and Fröhlich interactions. We discuss the role of ~U as the driving parameter for a small-to-large bipolaron transition, providing a possible explanation of the BEC-BCS crossover in terms of the properties of the bipolaronic ground state. Finally, we show that a hard-core bipolarons gas, studied as a charged Bose-Fermi mixture, allows for the description of many non Fermi liquid behaviours, allowing also for a microscopic explanation of pseudogap features in terms of a thermal-induced recombination of polarons and bipolarons, without any assumption on preexisting order or broken symmetries. [edited by Author]
The interaction of strongly correlated electrons with phonons in the framework of the Hubbard-Holstein model is investigated. The electron-phonon interaction is considered to be strong and is an important parameter of the model, in addition to the Coulomb repulsion of electrons and the band filling. This interaction with nondispersive optical phonons is transformed to the problem of mobile polarons using the canonical transformation of Lang and Firsov. We discuss the case where the on-site Coulomb repulsion is exactly canceled by the phonon-mediated attractive interaction. It is suggested that polarons exchanging phonon clouds can lead to polaron pairing and superconductivity. The fact that the frequency of the collective mode of phonon clouds is larger than the bare frequency then determines the superconducting transition temperature.
When atoms are organized into a crystal, the single-electron energy levels of individual atoms form energy bands. However, there also exist electron-pair states in atoms. We found previously that the counterpart of these electron-pair states of individual atoms may survive in a two-dimensional square-lattice crystal. When the amplitude of the crystal potential is larger than a certain value, a metastable electron-pair band arises between the two lowest single-electron energy bands. In this paper, we demonstrate that the many-particle exchange-correlation corrections renormalize the energy bands and may stabilize the electron pairs for certain hole and electron-pair densities in the two-dimensional crystal. Therefore, depending upon the crystal potential and free carrier densities, there may exist a new many-particle system consisting of electron pairs and holes. Furthermore, we calculate the charge-density excitation spectrum in this new many-particle system.
Abstract. The spatially localized bound states of two electrons in the adiabatic two-dimensional Holstein-Hubbard model on a square lattice are investigated both numerically and analytically. The interplay between the electron-phonon coupling g, which tends to form bipolarons and the repulsive Hubbard interaction υ ≥ 0, which tends to break them, generates many different ground-states. There are four domains in the g,υ phase diagram delimited by first order transition lines. Except for the domain at weak electronphonon coupling (small g) where the electrons remain free, the electrons form bipolarons which can 1) be mostly located on a single site (small υ, large g); 2) be an anisotropic pair of polarons lying on two neighboring sites in the magnetic singlet state (large υ, large g); or 3) be a ”quadrisinglet state ” which is the superposition of 4 electronic singlets with a common central site. This quadrisinglet bipolaron is the most stable in a small central domain in between the three other phases. The pinning modes and the Peierls-Nabarro barrier of each of these bipolarons are calculated and the barrier is found to be strongly depressed in the region of stability of the quadrisinglet bipolaron. PACS. 71.10.Fd Lattice fermion models (Hubbard model, etc.) – 71.38.+i Polarons and electron phonon interactions – 74.20.Mn Nonconventional mechanisms (spin fluctuations, polarons and bipolarons, resonating valence bond model, anyon mechanism, marginal Fermi liquid, Luttinger liquid, etc.) – 74.25.Jb Electronic structure