Softening of <em>dd</em> excitation in the resonant inelastic x-ray scattering spectra as a signature of Hund’s coupling in nickelates

We investigate the effects of Hund’s coupling on the resonant X-ray absorption spectra of the recently discovered family of layered nickelate superconductors. We contrast two scenarios depending on the relative strength of the ratio of the effective Hund’s coupling (<em>J_H</em>) to the crystal fields (∆) in these systems. We carry out the cluster and DFT+DMFT simulations of the RIXS signal at the Ni <em>L</em>-edge for different values of Hund’s coupling. We find the latter dominates for the parent compound while the former becomes important for sufficiently large doping. Our results are consistent with the observations of a softening of a RIXS peak as a function of doping by Rossi <em>et al</em>., only when the Hund coupling is sizeable. To interpret the results, we separate the theoretical RIXS signal into spin conserving and non-spin conserving channels and conclude that the infinite layer nickelates are in a regime where ∆ and <em>J</em> compete effectively and suggest further experimental tests of the theory.. Authors: Kumar, Umesh [Rutgers Univ., Piscataway, NJ (United States)] (ORCID:0000000163229839); Melnick, Corey [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:0000000311056336); Kotliar, Gabriel [Rutgers Univ., Piscataway, NJ (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)]. DOE Contract: SC0012704. Subjects: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DFT+DMFT; exact diagonalization; resonant inelastic x-ray scattering; superconductors