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Physical review. B, Condensed matter

Attractive interactions from repulsive forces in a multiband Hubbard model

W. Stephan, Wolfgang von der Linden, Peter Horsch

Published Feb 1, 1989• 49 citations
Publisher

Abstract

An extended multiband Hubbard model of the two-dimensional Cu${\mathrm{O}}_{2}$ planes of high-${T}_{c}$ superconductors is examined by exact diagonalization of the Hamiltonian for small clusters with periodic boundary conditions. Holes are shown to bind in the limit of large Cu-site and nearest-neighbor Cu-O Coulomb repulsion. A simple explanation of the source of the binding energy is given in this strong-coupling limit. The more realistic case of relatively weak nearest-neighbor repulsion is also examined, and suggestive evidence is presented that the effective attraction will also exist in the thermodynamic limit for this case.

DOI
10.1103/physrevb.39.2924

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An extended multiband Hubbard model of the two-dimensional CuO2{\mathrm{O}}_{2}O2​ planes of high-Tc{T}_{c}Tc​ superconductors is examined by exact diagonalization of the Hamiltonian for small clusters with periodic boundary conditions. Holes are shown to bind in the limit of large Cu-site and nearest-neighbor Cu-O Coulomb repulsion. A simple explanation of the source of the binding energy is given in this strong-coupling limit. The more realistic case of relatively weak nearest-neighbor repulsion is also examined, and suggestive evidence is presented that the effective attraction will also exist in the thermodynamic limit for this case.
We calculate the effective interaction WeffW_{eff}Weff​ between two holes added to the ground state of the repulsive three-band Hubbard model. To make contact with Cooper theory and with earlier Hubbard model cluster studies, we first use a perturbative canonical transformation, to generate a two-body Hamiltonian. Then, we extend the results to all orders. The approach is exact in principle, and we obtain a close analytic expression including explicitly the effects of all virtual transitions to 4-body intermediate states. Our scheme naturally lends itself to embody off-site, inter-planar, phonon-mediated and other interactions which are not considered in the Hubbard model but may well be important. The result depends qualitatively on the symmetry of the two-hole state: 1B2^{1}B_{2}1B2​ and $ ^{1}A_{2}$ pairs are special, because the bare holes do not interact by the on-site repulsion (W=0 pairs). The effective interaction in these channels is attractive and leads to a Cooper-like instability of the Fermi liquid; however WeffW_{eff}Weff​ is repulsive for Triplet pairs. Bound two-hole states of the same nature were reported earlier in small cluster calculations by exact diagonalisation methods; only symmetric clusters are good models of the plane. Once WeffW_{eff}Weff​ is known, the pair eigenfunction is determined by an integral equation. We present numerical estimates of the binding energy ∣Δ∣|Δ|∣Δ∣ of the pairs, which is in the physically interesting range of tens of meV if unscreened on-site repulsion parameters are used.
We calculate the effective interaction Weff between two holes added to the ground state of the repulsive three-band Hubbard model. To make contact with Cooper theory and with earlier Hubbard model cluster studies, we first use a perturbative canonical transformation, to generate a two-body Hamiltonian. Then, we extend the results to all orders. The approach is exact in principle, and we obtain a close analytic expression including explicitly the effects of all virtual transitions to 4-body intermediate states. Our scheme naturally lends itself to embody off-site, inter-planar, phonon-mediated and other interactions which are not considered in the Hubbard model but may well be important. The result depends qualitatively on the symmetry of the two-hole state: 1 B2 and 1 A2 pairs are special, because the bare holes do not interact by the on-site repulsion (W=0 pairs). The effective interaction in these channels is attractive and leads to a Cooper-like instability of the Fermi liquid; however Weff is repulsive for Triplet pairs. Bound two-hole states of the same nature were reported earlier in small cluster calculations by exact diagonalisation methods; only symmetric clusters are good models of the plane. Once Weff is known, the pair eigenfunction is determined by an integral equation. We present numerical estimates of the binding energy |∆ | of the pairs, which is in the physically interesting range of tens of meV if unscreened on-site repulsion parameters are used. 1 I.
A two-dimensional two-level Hubbard model with on-site repulsions only, is studied. By solving the two-particle problem, the effective interaction in the lower band is calculated exactly in the empty band limit. This interaction is found to consist of two terms: an on-site repulsion and a nearest-neighbor resonant superexchange. Within the Hartree-Fock approximation it is found that high-Tc{T}_{c}Tc​ s-wave superconductivity develops in a variety of situations. The validity of this model for the high-Tc{T}_{c}Tc​ Cu-O superconductors is discussed.
The fully symmetric Cu-O clusters with a central Cu have two-hole singlet eigenstates which are not affected by the on-site repulsion. These pairs become bound states if the number of holes in the cluster is appropriate; moreover, the quantization at half-integer values of a magnetic test flux is consistent with a superconducting pattern. To investigate the mechanism of pairing, we study the symmetric clusters with $<~$21 atoms and four holes by exact diagonalization. Further, by the diagrammatic expansion of the ground-state energy and of the scattering amplitude, we obtain the spin-flip diagrams for the effective interaction, which is attractive for singlets and repulsive for triplets. A criterion for pairing in cluster calculations is thereby obtained.
Using a strong-coupling approach, we show that staggered current vorticity does not obtain in the repulsive two-dimensional Hubbard model for large on-site Coulomb interactions, as in the case of the copper oxide superconductors. This trend also persists even when nearest-neighbor repulsions are present. However, staggered flux ordering emerges when attractive nearest-neighbor Coulomb interactions are included. Such ordering opens a gap along the $(\ensuremath{\pi},0)\ensuremath{-}(0,\ensuremath{\pi})$ direction and persists over a reasonable range of doping.