Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
Keisuke Higashi, Mathias Winder, Jan Kuneš, Atsushi Hariki
DOI 10.1103/PhysRevX.11.041009 · Physical Review X
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Abstract
Motivated by recent core-level x-ray photoemission spectroscopy, x-ray absorption spectroscopy (XAS), and resonant inelastic x-ray scattering (RIXS) experiments for the newly discovered superconducting infinite-layer nickelate, we investigate the core-level spectra of the parent compounds NdNiO2 and LaNiO2 using the combination of local density approximation and dynamical mean-field theory (LDA+DMFT). Adjusting a charge-transfer energy to match the experimental spectra, we determine the optimal model parameters and discuss the nature of the NdNiO2 ground state. We find that self-doping from the Nd 5d states in the vicinity of the Fermi energy prohibits opening of a Mott-Hubbard gap in NdNiO2. The present Ni L3 XAS and RIXS calculation for LaNiO2 cannot explain the difference from NdNiO2 spectra.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Nd0.8Sr0.2NiO2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 15 | Pressure not reported | unknown |
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