Absence of two-orbital strong correlations in cuprates: A DFT+DMFT perspective
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 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 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 , far away from the targeted 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- superconductor 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.