Band structure and pairing nature of thin film at ambient pressure
Phys. Rev. B 112, 024506 – Published 11 July, 2025
DOI: https://doi.org/10.1103/9t6n-jqr5
Abstract
Recently, evidence of superconductivity (SC) with onset above the McMillan limit has been detected in the ultrathin film grown on the substrate at ambient pressure. This progress opens another era in the field of the nickelate superconductors. Here we perform a density-functional-theory (DFT) based calculation for the band structure of this material. The obtained band structure has the feature that the bonding band crosses the Fermi level, forming the hole pocket , consistent with the angle-resolved photoemission spectrum (ARPES). Taking the low-energy Ni- orbitals placed on the tetragonal lattice structure, we construct a 2D bilayer four-band tight-binding model which well captures the main features of the band structure. Then considering the multiorbital Hubbard interaction, we adopt the random-phase approximation (RPA) approach to investigate the pairing nature. The obtained pairing symmetry is or for the hole-doping level below or above 0.12, induced by the different Fermi surface nesting situations. For the realistic measured by the ARPES, our RPA calculations obtain the next-nearest-neighbor pairing -wave SC dominated by the orbital, consistent with the experimental observation that the enhances with the shrinking of the in-plane lattice constants. This pairing state is induced by the nesting between the different patches within the pocket. Our results are appeal for experimental verifications.