Pairing Symmetry Crossover from $d$-wave to $s_{\pm}$-wave in a Bilayer Nickelate Driven by Hund's Coupling and Crystal Field Splitting

Abstract

The pairing symmetry of the recently discovered bilayer nickelate superconductor La$_3$Ni$_2$O$_7$ is a subject of intense debate in condensed matter physics, with the two leading theoretical candidates being a sign-reversing $s_{\pm}$-wave and a $d$-wave state. To investigate its ground-state properties in the intermediate coupling regime which is critical for real materials, we construct a two-orbital bilayer Hubbard model and employ the constrained-path quantum Monte Carlo method for large-scale simulations. By systematically calculating ground-state pairing correlation functions across parameter spaces, we map its pairing symmetry phase diagram. We find that an increasing Hund's coupling selectively enhances the interlayer $s_{\pm}$-wave pairing while suppressing the intralayer $d$-wave pairing. Similarly, a larger crystal field splitting drives a transition from $d$-wave- to $s_{\pm}$-wave-dominant states. Further analysis reveals that the strength of the intralayer $d$-wave pairing is strongly correlated with the $(\pi, \pi)$ antiferromagnetic spin fluctuations, which are in turn effectively suppressed by a large crystal field splitting, thereby weakening the $d$-wave pairing channel. Additionally, the dominant pairing symmetry transition region roughly overlaps with the inversion of orbital occupancy response to Hubbard $U$, suggesting an intrinsic link between pairing competition and orbital physics. Our results indicate that, within the parameter regime relevant to the actual material, the $s_{\pm}$-wave is the most probable pairing symmetry.