Effects of Hund's coupling on oxygen is X-ray absorption and resonant X-ray emission in one-dimensional nickelates

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Abstract

The electronic structure of quasi-one-dimensional nickelates, where the formal electron configuration of Ni ions is d8, is discussed on the basis of numerically-exact diagonalization calculations of the O 1s X-ray absorption spectrum (XAS) and X-ray emission spectrum (XES) using a four-site one-dimensional cluster model. In the undoped nickelate, the band dispersion along the chain direction is suppressed owing to the intra-atomic Coulomb interaction (U) and Hund's coupling (J) on the Ni 3d shell. As a result, the width of the O 1s XAS peak that corresponds to the transition to the upper Hubbard band (UHB) is very narrow. Upon hole-doping, two new peaks that are split by J appear about 2 eV below the UHB peak in accordance with the recent experiment of Y2-xCaxBaNiO5. In the O 1s XES of the undoped nickelate, we expect a peak that is caused by the spin exchange between neighboring Ni sites.

Original languageEnglish
Pages (from-to)1681-1684
Number of pages4
JournalJournal of the Physical Society of Japan
Volume73
Issue number7
DOIs
Publication statusPublished - Jul 2004

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oxygen
emission spectra
x rays
absorption spectra
spin exchange
electronic structure
configurations
ions
electrons
interactions

Keywords

  • Electron correlation
  • Hund's coupling
  • Nickelate
  • Resonant X-ray emission spectroscopy
  • X-ray absorption

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

@article{0b8e4771d050477cb80e266488de359d,
title = "Effects of Hund's coupling on oxygen is X-ray absorption and resonant X-ray emission in one-dimensional nickelates",
abstract = "The electronic structure of quasi-one-dimensional nickelates, where the formal electron configuration of Ni ions is d8, is discussed on the basis of numerically-exact diagonalization calculations of the O 1s X-ray absorption spectrum (XAS) and X-ray emission spectrum (XES) using a four-site one-dimensional cluster model. In the undoped nickelate, the band dispersion along the chain direction is suppressed owing to the intra-atomic Coulomb interaction (U) and Hund's coupling (J) on the Ni 3d shell. As a result, the width of the O 1s XAS peak that corresponds to the transition to the upper Hubbard band (UHB) is very narrow. Upon hole-doping, two new peaks that are split by J appear about 2 eV below the UHB peak in accordance with the recent experiment of Y2-xCaxBaNiO5. In the O 1s XES of the undoped nickelate, we expect a peak that is caused by the spin exchange between neighboring Ni sites.",
keywords = "Electron correlation, Hund's coupling, Nickelate, Resonant X-ray emission spectroscopy, X-ray absorption",
author = "Kozo Okada",
year = "2004",
month = "7",
doi = "10.1143/JPSJ.73.1681",
language = "English",
volume = "73",
pages = "1681--1684",
journal = "Journal of the Physical Society of Japan",
issn = "0031-9015",
publisher = "Physical Society of Japan",
number = "7",

}

TY - JOUR

T1 - Effects of Hund's coupling on oxygen is X-ray absorption and resonant X-ray emission in one-dimensional nickelates

AU - Okada, Kozo

PY - 2004/7

Y1 - 2004/7

N2 - The electronic structure of quasi-one-dimensional nickelates, where the formal electron configuration of Ni ions is d8, is discussed on the basis of numerically-exact diagonalization calculations of the O 1s X-ray absorption spectrum (XAS) and X-ray emission spectrum (XES) using a four-site one-dimensional cluster model. In the undoped nickelate, the band dispersion along the chain direction is suppressed owing to the intra-atomic Coulomb interaction (U) and Hund's coupling (J) on the Ni 3d shell. As a result, the width of the O 1s XAS peak that corresponds to the transition to the upper Hubbard band (UHB) is very narrow. Upon hole-doping, two new peaks that are split by J appear about 2 eV below the UHB peak in accordance with the recent experiment of Y2-xCaxBaNiO5. In the O 1s XES of the undoped nickelate, we expect a peak that is caused by the spin exchange between neighboring Ni sites.

AB - The electronic structure of quasi-one-dimensional nickelates, where the formal electron configuration of Ni ions is d8, is discussed on the basis of numerically-exact diagonalization calculations of the O 1s X-ray absorption spectrum (XAS) and X-ray emission spectrum (XES) using a four-site one-dimensional cluster model. In the undoped nickelate, the band dispersion along the chain direction is suppressed owing to the intra-atomic Coulomb interaction (U) and Hund's coupling (J) on the Ni 3d shell. As a result, the width of the O 1s XAS peak that corresponds to the transition to the upper Hubbard band (UHB) is very narrow. Upon hole-doping, two new peaks that are split by J appear about 2 eV below the UHB peak in accordance with the recent experiment of Y2-xCaxBaNiO5. In the O 1s XES of the undoped nickelate, we expect a peak that is caused by the spin exchange between neighboring Ni sites.

KW - Electron correlation

KW - Hund's coupling

KW - Nickelate

KW - Resonant X-ray emission spectroscopy

KW - X-ray absorption

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