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.1 MoreReceived 11 May 2021Revised 4 August 2021Accepted 7 September 2021Corrected 23 November 2021Corrected 11 November 2021DOI:https://doi.org/10.1103/PhysRevX.11.041009Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.Published by the American Physical SocietyPhysics Subject Headings (PhySH)Research AreasElectronic structurePhysical SystemsCupratesMott insulatorsStrongly correlated systemsSuperconductorsTransition metal oxidesTechniquesDensity functional theoryDynamical mean field theoryResonant inelastic x-ray scatteringX-ray absorption spectroscopyX-ray photoelectron spectroscopyCondensed Matter, Materials & Applied Physics
Highlights
High-Tc superconductivity of cuprates has been a focal point of 3d transition-metal oxide (TMO) physics over the past 30 years [1,2,3]; the underlying mechanism remains elusive
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 þ dynamical mean-filed theory (DMFT))
Material-specific DMFT calculations for NdNiO2 or LaNiO2 were performed by several authors, leading to contradictory conclusions, which can be sorted into two groups: (i) Multiorbital (Hund’s metal) physics is crucial [31,32,33,34], and (ii) Mott-Hubbard physics is relevant with little influence of charge-transfer effects or with a small self-doping by Nd 5d electrons [35,36,37]
Summary
High-Tc superconductivity of cuprates has been a focal point of 3d transition-metal oxide (TMO) physics over the past 30 years [1,2,3]; the underlying mechanism remains elusive. The fundamental question is whether the electronic structure of NdNiO2 (and LaNiO2) is similar to that of high-Tc cuprates. For highTc cuprates, the NLS in Cu 2p3=2 XPS is extensively used to determine key parameters, such as the CT energy Δdp, and more recently to analyze electronic reconstructions due to doping [19,20,21,22,23]. Material-specific DMFT calculations for NdNiO2 or LaNiO2 were performed by several authors, leading to contradictory conclusions, which can be sorted into two groups: (i) Multiorbital (Hund’s metal) physics is crucial [31,32,33,34], and (ii) (single-orbital) Mott-Hubbard physics is relevant with little influence of charge-transfer effects or with a small self-doping by Nd 5d electrons [35,36,37]. An experimental input is needed to provide a benchmark for selecting the model parameters
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