Large-cluster-model calculation of O 1s XAS for Y2-xCa xBaNiO5

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The electronic structure of a quasi-one-dimensional nickelate, Y 2-xCaxBaNiO5, is discussed on the basis of numerically-exact diagonalization calculations of O 1s XAS using a four-site one-dimensional cluster model. In the undoped nickelate (x=0), the band dispersion along the chain direction is suppressed owing the intra-atomic Coulomb and exchange interactions between 3d holes. 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 appear about 2 eV below the UHB in accordance with the experiment. The dependence on the incident-photon polarization is also consistent with the experiment.

Original languageEnglish
Pages (from-to)1209-1213
Number of pages5
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume144-147
DOIs
Publication statusPublished - Jun 2005

Fingerprint

Exchange interactions
Coulomb interactions
Electronic structure
Photons
Experiments
Doping (additives)
Polarization
electronic structure
photons
polarization
interactions
Direction compound

Keywords

  • Cluster model
  • Electron correlation
  • Exact diagonalization
  • Exchange interaction
  • O 1s XAS
  • YCaBaNiO

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Large-cluster-model calculation of O 1s XAS for Y2-xCa xBaNiO5. / Okada, Kozo.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 144-147, 06.2005, p. 1209-1213.

Research output: Contribution to journalArticle

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abstract = "The electronic structure of a quasi-one-dimensional nickelate, Y 2-xCaxBaNiO5, is discussed on the basis of numerically-exact diagonalization calculations of O 1s XAS using a four-site one-dimensional cluster model. In the undoped nickelate (x=0), the band dispersion along the chain direction is suppressed owing the intra-atomic Coulomb and exchange interactions between 3d holes. 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 appear about 2 eV below the UHB in accordance with the experiment. The dependence on the incident-photon polarization is also consistent with the experiment.",
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AB - The electronic structure of a quasi-one-dimensional nickelate, Y 2-xCaxBaNiO5, is discussed on the basis of numerically-exact diagonalization calculations of O 1s XAS using a four-site one-dimensional cluster model. In the undoped nickelate (x=0), the band dispersion along the chain direction is suppressed owing the intra-atomic Coulomb and exchange interactions between 3d holes. 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 appear about 2 eV below the UHB in accordance with the experiment. The dependence on the incident-photon polarization is also consistent with the experiment.

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