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arXiv:1306.3849 · Journal of Physics Condensed Matter

Metastable electron-pair states in a two-dimensional crystal

G.‐Q. Hai, L. K. Castelano

Published Mar 3, 2014• 5 citations
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Abstract

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.

DOI
10.1088/0953-8984/26/11/115502

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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.
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.
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.
We show that two tight-binding electrons that repel may form a bounded pair in two dimensions. The paired states form a band with energies that scale like the strength of the interaction potential. By applying an electric field we show that the dynamics of such states is that of a composite particle of charge 2e2e2e. The system still sustains Bloch-type states so that if the two bands overlap single and paired states might coexist allowing for a bosonic fluid component that, if condensed, would decrease the resistance at low temperatures. The presence of two bands allows for new oscillations whose experimental detection would permit a direct measurement of the interaction potential strength.
The physical property of strongly correlated electrons on a three-dimensional (3D) 3 x 3 x 3 cluster of the simple cubic lattice is here presented.In the work we developed the unit step Hamiltonian as a solution to the single band Hubbard Hamiltonian for the case of two electrons interaction in a finite three dimensional lattice.The approximation to the Hubbard Hamiltonian study is actually necessary because of the strong limitation and difficulty pose by the Hubbard Hamiltonian as we move away from finite -size lattices to larger N -dimensional lattices.Thus this work has provided a means of overcoming the finite -size lattice defects as we pass on to a higher dimension.We have shown in this study, that the repulsive Coulomb interaction which in part leads to the strong electronic correlations, would indicate that the two electron system prefer not to condense into s-wave superconducting singlet state (s = 0), at high positive values of the interaction strength.This study reveals that when the Coulomb interaction is zero, that is, for free electron system (non-interacting), thevariational parameters which describe the probability distribution of lattice electron system is the same.The spectra intensity for on-site electrons is zero for all values of the interaction strength.
The major characteristic of the single-band Hubbard model (HM) is to redistribute electrons at a uniform lattice separation distance within the molecular lattice. Hence, it is only linearly dependent on lattice separations distance. Thus the single-band Hubbard model does not consider the lattice gradient encountered by interacting electrons as they hop from one lattice point to another. The linear dependence of the single-band HM only on lattice separations would certainly not provide a thorough understanding of the interplay between interacting electrons. Consequently, we have in this study developed a gradient Hamiltonian model to solve the associated defects pose by the limitations of the single band Hubbard model. Thus, we utilized the single-band HM and the gradient Hamiltonian model to study the behaviour of two interacting electrons on a two dimensional (2D) 9X9 square lattice. It is revealed in this study that the results of the ground-state energies produced by the gradient Hamiltonian model are more favourable when compared to those of the single-band Hubbard model. We have also shown in this work, that the repulsive Coulomb interaction which in part leads to the strong electronic correlations, would indicate that the two electron system prefer not to condense into s-wave superconducting singlet state (s = 0), at high positive values of the interaction strength.