Electronic structure of PrNiO3 studied by photoemission and x-ray-absorption spectroscopy

Band gap and orbital ordering

Takashi Mizokawa, A. Fujimori, T. Arima, Y. Tokura, N. Mori, J. Akimitsu

Research output: Contribution to journalArticle

99 Citations (Scopus)

Abstract

The electronic structure of PrNiO3 has been studied by photoemission and x-ray-absorption spectroscopy. By analyzing the spectra using configuration-interaction calculations on a NiO6 cluster model, it has been found that the charge-transfer energy Δ is ∼1 eV and the Ni 3d and O 2p orbitals are strongly hybridized in the ground state. From the cluster-model calculation, the magnetic moment of Ni 3d is estimated to be ∼0.9μB, which is close to the ionic value of Ni3+ and in good agreement with that obtained from neutron-diffraction experiments. Using the electronic-structure parameters deduced from the cluster-model analysis, we have performed unrestricted Hartree-Fock calculations on a Ni 3d-O 2p perovskite-type lattice model in order to study the effect of GdFeO3-type distortion on the orbital polarization and band gap.

Original languageEnglish
Pages (from-to)13865-13873
Number of pages9
JournalPhysical Review B
Volume52
Issue number19
DOIs
Publication statusPublished - 1995
Externally publishedYes

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Photoemission
Absorption spectroscopy
x ray absorption
x ray spectroscopy
Electronic structure
absorption spectroscopy
Energy gap
photoelectric emission
electronic structure
X rays
orbitals
Neutron diffraction
Magnetic moments
Perovskite
Ground state
configuration interaction
neutron diffraction
Charge transfer
magnetic moments
charge transfer

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure of PrNiO3 studied by photoemission and x-ray-absorption spectroscopy : Band gap and orbital ordering. / Mizokawa, Takashi; Fujimori, A.; Arima, T.; Tokura, Y.; Mori, N.; Akimitsu, J.

In: Physical Review B, Vol. 52, No. 19, 1995, p. 13865-13873.

Research output: Contribution to journalArticle

Mizokawa, Takashi ; Fujimori, A. ; Arima, T. ; Tokura, Y. ; Mori, N. ; Akimitsu, J. / Electronic structure of PrNiO3 studied by photoemission and x-ray-absorption spectroscopy : Band gap and orbital ordering. In: Physical Review B. 1995 ; Vol. 52, No. 19. pp. 13865-13873.
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AU - Mori, N.

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