Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study

Abstract

Motivated by recent core-level x-ray photoemission spectroscopy (XPS), 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 NdNiO${}_2$ and LaNiO${}_2$ 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 NdNiO${}_2$ ground state. We find that self-doping from the Nd 5$d$ states in the vicinity of the Fermi energy prohibits opening of Mott-Hubbard gap in NdNiO${}_2$. The present Ni $L_3$ XAS and RIXS calculation for LaNiO${}_2$ cannot explain the difference to NdNiO${}_2$ spectra.

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• Superconductivity in infinite-layer nickelates
• Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Optimizing superconductivity: from cuprates via nickelates to palladates
• Exploring Quantum Materials with Resonant Inelastic X-Ray Scattering
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Soft X-ray Spectroscopy of Low-Valence Nickelates
• Self-doping and the Mott-Kondo scenario for infinite-layer nickelate superconductors
• Synthesis and physical properties of LaNiO${}_2$ crystals
• Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates
• Role of Oxygen States in the Low Valence Nickelate La${}_4$Ni${}_3$O${}_8$
• Screening in a two-band model for superconducting infinite-layer nickelate
• Single- and Multimagnon Dynamics in Antiferromagnetic $\alpha$-Fe${}_2$O${}_3$ Thin Films
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• Electronic character of charge order in square planar low valence nickelates
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• Resonant inelastic x-ray scattering data for Ruddlesden-Popper and reduced Ruddlesden-Popper nickelates
• Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO${}_3$ and PbNiO${}_3$ revealed by hard x-ray photoemission spectroscopy
• Lattice dynamics of the infinite-layer nickelate LaNiO${}_2$
• Fingerprints of Mott and Slater gaps in the core-level photoemission spectra of antiferromagnetic iridates
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7