Landscape of Correlated Orders in Strained Bilayer Nickelate Thin Films

Abstract: The discovery of high-temperature superconductivity in bilayer nickelates La$3$Ni$_2$O$_7$ under pressure has sparked significant research interest. This interest has been further fueled by the recent achievement of superconductivity in compressed thin films at ambient pressure, although the origin and underlying mechanism remain elusive. In this work, we explore the electronic structures and instabilities of strained thin films on substrates to identify the key factors for achieving superconductivity, using first-principles and functional renormalization group (FRG) calculations. Our findings suggest that the compressed NiO$_2$ bilayer at the interface is unlikely to exhibit superconductivity due to the elongation of outer apical Ni-O bond length and electron-doping effect. In contrast, the NiO$_2$ bilayer slightly away from the interface shows density-wave instability when undoped or slightly hole-doped. However, when this bilayer is moderately hole-doped, leading to the emergence of a hole pocket around the M point, density-wave instability is suppressed and the system exhibits robust $s{\pm}$-wave superconductivity, which may account for superconductivity observed in thin films. For the stretched NiO$_2$ bilayer, robust spin-density-wave instability is observed due to enhanced Fermi surface nesting, despite the presence of a hole pocket around the M point. Potential experimental implications are discussed. Our study highlights the crucial role of fermiology in determining electronic instability and establishes a unified scenario for superconductivity in both pressurized bulk and strained thin films of bilayer nickelates.