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Article Dans Une Revue Physical Review B Année : 2023

Connecting the one-band and three-band Hubbard models of cuprates via spectroscopy and scattering experiments

Résumé

The one-and three-band Hubbard models which describe the electronic structure of cuprates indicate very different values of effective electronic parameters, such as the on-site Coulomb energy and the hybridization strength. In contrast, a comparison of electronic parameters of several cuprates with corresponding values from spectroscopy and scattering experiments indicates similar values in the three-band and cluster model calculations used to simulate experimental results. The Heisenberg exchange coupling J obtained by a downfolding method in terms of the three-band parameters is used to carry out an optimization analysis consistent with J from neutron scattering experiments for a series of cuprates. In addition, the effective one-band parameters Ũ and t are described using the three-band parameters, thus revealing the hidden equivalence of the one-and three-band models. The ground-state singlet weights obtained from an exact diagonalization elucidates the role of Zhang-Rice singlets in the equivalence. The results provide a consistent method to connect electronic parameters obtained from spectroscopy and the three-band model with values of J obtained from scattering experiments, band dispersion measurements, and the effective one-band Hubbard model.
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hal-04193541 , version 1 (01-09-2023)

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K Sheshadri, Daniel Malterre, Atsushi Fujimori, Ashish Chainani. Connecting the one-band and three-band Hubbard models of cuprates via spectroscopy and scattering experiments. Physical Review B, 2023, 107 (8), pp.085125. ⟨10.1103/physrevb.107.085125⟩. ⟨hal-04193541⟩
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