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

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 NdNiO_{2}...

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Autores principales:	Keisuke Higashi, Mathias Winder, Jan Kuneš, Atsushi Hariki
Formato:	article
Lenguaje:	EN
Publicado:	American Physical Society 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/6dec594f3cf441d2ab0b529308a2161f
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spelling	oai:doaj.org-article:6dec594f3cf441d2ab0b529308a2161f2021-11-23T17:13:50ZCore-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study10.1103/PhysRevX.11.0410092160-3308https://doaj.org/article/6dec594f3cf441d2ab0b529308a2161f2021-10-01T00:00:00Zhttp://doi.org/10.1103/PhysRevX.11.041009http://doi.org/10.1103/PhysRevX.11.041009https://doaj.org/toc/2160-3308Motivated 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 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 5d states in the vicinity of the Fermi energy prohibits opening of a Mott-Hubbard gap in NdNiO_{2}. The present Ni L_{3} XAS and RIXS calculation for LaNiO_{2} cannot explain the difference from NdNiO_{2} spectra.Keisuke HigashiMathias WinderJan KunešAtsushi HarikiAmerican Physical SocietyarticlePhysicsQC1-999ENPhysical Review X, Vol 11, Iss 4, p 041009 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Keisuke Higashi Mathias Winder Jan Kuneš Atsushi Hariki Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
description	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 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 5d states in the vicinity of the Fermi energy prohibits opening of a Mott-Hubbard gap in NdNiO_{2}. The present Ni L_{3} XAS and RIXS calculation for LaNiO_{2} cannot explain the difference from NdNiO_{2} spectra.
format	article
author	Keisuke Higashi Mathias Winder Jan Kuneš Atsushi Hariki
author_facet	Keisuke Higashi Mathias Winder Jan Kuneš Atsushi Hariki
author_sort	Keisuke Higashi
title	Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
title_short	Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
title_full	Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
title_fullStr	Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
title_full_unstemmed	Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
title_sort	core-level x-ray spectroscopy of infinite-layer nickelate: lda+dmft study
publisher	American Physical Society
publishDate	2021
url	https://doaj.org/article/6dec594f3cf441d2ab0b529308a2161f
work_keys_str_mv	AT keisukehigashi corelevelxrayspectroscopyofinfinitelayernickelateldadmftstudy AT mathiaswinder corelevelxrayspectroscopyofinfinitelayernickelateldadmftstudy AT jankunes corelevelxrayspectroscopyofinfinitelayernickelateldadmftstudy AT atsushihariki corelevelxrayspectroscopyofinfinitelayernickelateldadmftstudy
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Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study

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