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    Absence of two-orbital strong correlations in cuprates: A DFT+DMFT perspective

    Jian-Hong She1,2,*, Jing-Xuan Wang1,2,*, Rong-Qiang He1,2,†, and Zhong-Yi Lu1,2,3,‡

    • *These authors contributed equally to this work.
    • †Contact author: rqhe@ruc.edu.cn
    • ‡Contact author: zlu@ruc.edu.cn

    Phys. Rev. B 113, 195101 – Published 1 May, 2026

    DOI: https://doi.org/10.1103/9thx-j8lp

    Abstract

    The recent discovery of high-temperature superconductivity in the bilayer nickelate La3Ni2O7 has spurred intense interest in exploring analogous mechanisms in other transition metal oxides. This raises a pivotal question: can cuprates, as neighbors to nickelates in the periodic table, host similar two-orbital superconductivity? Here, we systematically investigate the electronic structure of a series of designed Ruddlesden-Popper cuprates. Our calculations reveal that the parent compound La3Cu2O7 is a weakly correlated metal, and hole doping fails to induce strong correlation. We find that the actual valence of the copper cations becomes strikingly pinned around +2.3, far away from the targeted d8 configuration. This valence pinning is attributed to the in- herent charge-transfer nature of cuprates. We propose this mechanism as a general principle explaining the robust single-orbital physics consistently observed in the cuprate family, holding true even in materials like the high-Tc superconductor Ba2CuO3+δ that appear structurally primed for two-orbital activity. Our results therefore conclude that the route towards two-orbital superconductivity is fundamentally obstructed in cuprates, providing a crucial constraint for the future design of high-temperature superconductors.

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