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

Kozo Okada

doi:10.1016/j.elspec.2005.01.005

Large-cluster-model calculation of O 1s XAS for Y_2-xCa _xBaNiO₅

Kozo Okada

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

The electronic structure of a quasi-one-dimensional nickelate, Y _2-xCa_xBaNiO₅, 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 language	English
Pages (from-to)	1209-1213
Number of pages	5
Journal	Journal of Electron Spectroscopy and Related Phenomena
Volume	144-147
DOIs	https://doi.org/10.1016/j.elspec.2005.01.005
Publication status	Published - Jun 2005

Keywords

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

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Radiation
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.elspec.2005.01.005

Cite this

@article{7028c1d0652d409494b386528d217c09,

title = "Large-cluster-model calculation of O 1s XAS for Y2-xCa xBaNiO5",

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.",

keywords = "Cluster model, Electron correlation, Exact diagonalization, Exchange interaction, O 1s XAS, YCaBaNiO",

author = "Kozo Okada",

note = "Funding Information: This work was partially supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology.",

year = "2005",

month = jun,

doi = "10.1016/j.elspec.2005.01.005",

language = "English",

volume = "144-147",

pages = "1209--1213",

journal = "Journal of Electron Spectroscopy and Related Phenomena",

issn = "0368-2048",

publisher = "Elsevier",

}

TY - JOUR

T1 - Large-cluster-model calculation of O 1s XAS for Y2-xCa xBaNiO5

AU - Okada, Kozo

N1 - Funding Information: This work was partially supported by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology.

PY - 2005/6

Y1 - 2005/6

N2 - 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.

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.

KW - Cluster model

KW - Electron correlation

KW - Exact diagonalization

KW - Exchange interaction

KW - O 1s XAS

KW - YCaBaNiO

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DO - 10.1016/j.elspec.2005.01.005

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SN - 0368-2048

VL - 144-147

SP - 1209

EP - 1213

JO - Journal of Electron Spectroscopy and Related Phenomena

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