Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866914031522021376 |
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| author | She, Jian-Hong Wang, Jing-Xuan He, Rong-Qiang Lu, Zhong-Yi |
| author_facet | She, Jian-Hong Wang, Jing-Xuan He, Rong-Qiang Lu, Zhong-Yi |
| contents | The recent discovery of high-temperature superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_7$ 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 La$_3$Cu$_2$O$_7$ 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 $d^8$ configuration. This valence pinning is attributed to the inherent 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-$T_c$ superconductor Ba$_2$CuO$_{3+δ}$ 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2509_08823 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective She, Jian-Hong Wang, Jing-Xuan He, Rong-Qiang Lu, Zhong-Yi Superconductivity Strongly Correlated Electrons The recent discovery of high-temperature superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_7$ 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 La$_3$Cu$_2$O$_7$ 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 $d^8$ configuration. This valence pinning is attributed to the inherent 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-$T_c$ superconductor Ba$_2$CuO$_{3+δ}$ 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. |
| title | Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective |
| topic | Superconductivity Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2509.08823 |