Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective

Abstract

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${}_{3+\delta }$ 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.

7 pages, 4 figures, 2 tables

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