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arXiv:2307.16737 · Physical review. B./Physical review. B

Nonstandard Hubbard model and electron pairing

M. Zendra, F. Borgonovi, G. L. Celardo, S. A. Gurvitz

Published May 10, 2024• 2 citations
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Abstract

We present a nonstandard Hubbard model applicable to arbitrary single-particle potential profiles and interparticle interactions. Our approach involves a treatment of Wannier functions, free from the ambiguities of conventional methods and applicable to finite systems without periodicity constraints. To ensure the consistent evaluation of Wannier functions, we develop a perturbative approach, utilizing the barrier penetration coefficient as a perturbation parameter. With the defined Wannier functions as a basis, we derive the Hubbard Hamiltonian, revealing the emergence of density-induced and pair tunneling terms alongside standard contributions. Our investigation demonstrates that long-range interparticle interactions can induce a mechanism for repulsive particle pairing. This mechanism relies on the effective suppression of single-particle tunneling due to density-induced tunneling. Contrary to expectations based on the standard Hubbard model, an increase in interparticle interaction does not lead to an insulating state. Instead, our proposed mechanism implies the coherent motion of correlated electron pairs, similar to bound states within a multiwell system, resistant to decay from single-electron tunneling transitions. These findings carry significant implications for various phenomena, including the formation of flat bands, the emergence of superconductivity in twisted bilayer graphene, and the possibility of a metal-insulator transition.

DOI
10.1103/physrevb.109.195137

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We present a nonstandard Hubbard model applicable to arbitrary single-particle potential profiles and interparticle interactions. Our approach involves a treatment of Wannier functions, free from the ambiguities of conventional methods and applicable to finite systems without periodicity constraints. To ensure the consistent evaluation of Wannier functions, we develop a perturbative approach, utilizing the barrier penetration coefficient as a perturbation parameter. With the defined Wannier functions as a basis, we derive the Hubbard Hamiltonian, revealing the emergence of density-induced and pair tunneling terms alongside standard contributions. Our investigation demonstrates that long-range interparticle interactions can induce a mechanism for repulsive particle pairing. This mechanism relies on the effective suppression of single-particle tunneling due to density-induced tunneling. Contrary to expectations based on the standard Hubbard model, an increase in interparticle interaction does not lead to an insulating state. Instead, our proposed mechanism implies the coherent motion of correlated electron pairs, similar to bound states within a multiwell system, resistant to decay from single-electron tunneling transitions. These findings carry significant implications for various phenomena, including the formation of flat bands, the emergence of superconductivity in twisted bilayer graphene, and the possibility of a metal-insulator transition.
We present an approach for evaluating Wannier functions, offering an alternative perspective on their role in many-body systems. Unlike traditional methods, such as the maximally localized Wannier functions approach, which focuses on minimizing the function tails, our approach emphasizes these tails. Using perturbative analytical approximations and extensive numerical simulations on an exactly solvable model, we address nonstandard Hubbard terms and demonstrate their critical influence on many-body dynamics. Specifically, we study tunneling dynamics in arbitrary double-well potentials, moving beyond the standard Hubbard model to include nonstandard terms such as density-induced tunneling and pair tunneling. Our results reveal that these terms significantly modify the dynamics predicted by the standard Hubbard model: Density-induced tunneling modifies the single-particle tunneling parameter ${\mathrm{\ensuremath{\Omega}}}_{0}$, while pair tunneling enables coherent propagation not captured by the standard model. We show that the discrepancies between the standard and nonstandard Hubbard models grow with increasing interaction strength, potentially leading to novel transport behaviors. However, at lower interaction strengths, both models converge, as nonstandard terms become negligible. These findings have important implications for phenomena such as superconductivity in twisted bilayer graphene and metal-insulator transitions. Our model aligns well with numerical simulations of lowest-band parameters and is strongly supported by experimental observations of second-order atom tunneling in optical double-well potentials. This strong agreement with experimental data highlights the accuracy and potential of our approach in providing a more comprehensive framework for describing complex many-body systems than the standard Hubbard model.
We model a Superconducting Single-Electron Transistor operating by repulsive interactions. The device consists of a ring of Hubbard clusters, placed between electrodes and capacitively coupled to a gate potential. In each cluster, a pair of electrons at appropriate filling feels a weak effective interaction which leads to pairing in part of the parameter space. Thus, the system can host many bound pairs, with correlation induced binding. When the charging energy exceeds the pairing energy, single-electron tunneling prevails; in the opposite regime, we predict the Coulomb blockade pattern of two-electron tunneling. This suggests that in tunneling experiments repulsion-induced pairs may behave in a similar way as phonon-induced ones.
In a large variety of systems, like the high‐temperature superconductors, the dominant parameter of the system is the on‐site Coulomb repulsion that becomes comparable with the kinetic energy in the vicinity of the metal‐insulator transition. This implies that perturbation expansions must include this interaction in the zeroth order Hamiltonian and treat the hopping term as a perturbation. Thus, one gets a situation radically different from the usual one in which the particles are initially free and needs to develop a nonstandard perturbation theory based on a cumulant expansion. In this paper, we revisit the general formalism of the cumulant expansion approach for the single band and two‐band Hubbard model, being interested in introducing a systematic way to perform approximations which take into account cooperative phenomena. As an example we analyze the effect of the charge fluctuations on the single‐particle spectral properties.
To explore whether a flat-band system can accommodate superconductivity, we consider repulsively interacting fermions on the diamond chain, a simplest possible quasi-one-dimensional system that contains a flat band. Exact diagonalization and the density-matrix renormalization group are used to show that we have a significant binding energy of a Cooper pair with a long-tailed pair-pair correlation in real space when the total band filling is slightly below 1/3, where a filled dispersive band interacts with the flat band that is empty but close to EF{E}_{F}EF​. Pairs selectively formed across the outer sites of the diamond chain are responsible for the pairing correlation. At exactly 1/3-filling an insulating phase emerges, where the entanglement spectrum indicates the particles on the outer sites are highly entangled and topological. These come from a peculiarity of the flat band in which ``Wannier orbits'' are not orthogonalizable.
An important question about unconventional superconductors is how attractions can emerge in a purely repulsive electronic system. Here, the authors study comprehensively one such electronic mechanism, where pairing is induced by a third electron undergoing a virtual interband transition. Their exact solution of an illustrative Hubbard model establishes superconductivity due to interband polarization in both the weak and strong coupling regimes. Relevance of this pairing mechanism for twisted bilayer graphene is also discussed.
The Hubbard model is a simple but profound theoretical tool for understanding the physics underlying strongly correlated systems. This phenomenology includes, but is not limited to, metal-insulating transitions, charge and spin order (charge density/spin density waves), superconducting phases, non-Fermi liquid physics, among others. Examining one dimensional physical models described by the Hubbard Hamiltonian can teach us much about the related physics of higher dimensional systems. Applying advanced numerical computational techniques such as density matrix numerical renormalization group (DMRG) to one-dimensional manypbody model Hamiltonians allows for the calculation of ground state energies and dynamical spectral functions with extremely high precision and accuracy. This thesis explores the application of DMRG numerical techniques to one-dimensional physical systems described by Hamiltonians beyond the conventional Hubbard model, and the nuanced physical effects observed for these systems across various regimes and phases. A Wannier Hubbard chain composed of non-orthogonal overlapping atomic orbitals was transformed to an orthogonal atomic basis using a non-unitary Lowdin transformation. The calculation of energies, dynamical spectral functions and the photoemission spectrum for this Wannier Hubbard chain revealed phases not previously observed for Hubbard chains at half-filling. Additional analysis and calculations were performed for a CuO chain described by the Luther-Emery Hamiltonian that epitomizes charge-transfer physics. The motivation for studying this CuO chain was previous literature on transition metal oxides (TMOs) and the mapping of multiband Hamiltonians to single band models in certain energy regimes. Finally, we performed computational analysis for a spin-3/2 generalized Hubbard chain. By spanning the full phase space of our spin-3/2 Hubbard chain in terms of chemical potential μ\muμ and external magnetic field hhh we observed non-typical Cooper pairing states and novel phases for different symmetries of our Hamiltonian.--Author's abstract