Recent experimental discoveries of infinite- and finite-layer nickelate superconductors have highlighted the importance of a single-band \({d}_{{x}^{2}-{y}^{2}}\) Fermi surface for enabling unconventional superconductivity similar to cuprates. Motivated by this, we use density functional theory (DFT) and dynamical mean-field theory (DMFT) to identify two infinite-layer fluorides—KNiF2 and KPdF2—as promising candidates. Both materials exhibit strong correlations, structural stability, a single-band \({d}_{{x}^{2}-{y}^{2}}\) Fermi surface, and an antiferromagnetic Mott insulating state for the undoped parent compound. However, in KNiF2, overly strong correlations suppress spin fluctuations, preventing the electron pairing and superconducting states at finite temperatures. In contrast, KPdF2 offers tunable superconducting behavior. Using dynamical vertex approximation (DΓA), we show that 20% hole doping on SrTiO3 and 10% electron doping on MgO substrate yield superconducting transition temperatures of 65 K and 63 K, respectively, demonstrating the material’s potential through doping and substrate engineering.
