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

Kumar, Umesh; Melnick, Corey; Kotliar, Gabriel

doi:10.1103/physrevresearch.7.l012066

Title: Softening of dd excitation in the resonant inelastic x-ray scattering spectra as a signature of Hund’s coupling in nickelates

Journal Article · 12 March 2025 · Physical Review Research

DOI: https://doi.org/10.1103/physrevresearch.7.l012066 · OSTI ID:2530686

^[1];

^[2]; Kotliar, Gabriel ^[3]

Rutgers Univ., Piscataway, NJ (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Rutgers Univ., Piscataway, NJ (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

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 (J_H) to the crystal fields (∆) in these systems. We carry out the cluster and DFT+DMFT simulations of the RIXS signal at the Ni L-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 et al., 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 J compete effectively and suggest further experimental tests of the theory.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012704

OSTI ID:: 2530686

Report Number(s):: BNL--228199-2025-JAAM

Journal Information:: Physical Review Research, Journal Name: Physical Review Research Journal Issue: 1 Vol. 7; ISSN 2643-1564

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Softening of dd excitation in the resonant inelastic x-ray scattering spectra as a signature of Hund’s coupling in nickelates

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