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Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained on (001)
Phys. Rev. B 113, 054516 – Published 17 February, 2026
DOI: https://doi.org/10.1103/v4r2-xsnq
Abstract
Motivated by the recent observation of ambient-pressure superconductivity with in on (001) [Ko et al., Nature (London) 638, 935 (2025); Zhou et al., Nature (London) 640, 641 (2025)], we explore the structural and electronic properties as well as the spin-spin correlation function of this bilayer nickelate system by using density functional theory including a Coulomb repulsion term. We find that the compressive strain exerted by this substrate leads to an unconventional occupation of the antibonding Ni states around the point, distinct from the superconducting bulk compound under pressure. While pure strain effects rather modestly enhance the dynamical spin susceptibility, investigation of a reconstructed interface composition as observed in transmission electron microscopy uncovers a strong amplification of the spin fluctuations due to Fermi surface nesting of the antibonding Ni states near the interface. These results provide insights into the emergence of superconductivity in strained , suggest a possible key role of the interface, and highlight fundamental differences from the hydrostatic pressure scenario.