抄録
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.
| 元の言語 | English |
|---|---|
| ページ（範囲） | 13865-13873 |
| ページ数 | 9 |
| ジャーナル | Physical Review B |
| 巻 | 52 |
| 発行部数 | 19 |
| DOI | |
| 出版物ステータス | Published - 1995 |
| 外部発表 | Yes |
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ASJC Scopus subject areas
- Condensed Matter Physics
これを引用
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.
：: Physical Review B, 巻 52, 番号 19, 1995, p. 13865-13873.研究成果: Article
}
TY - JOUR
T1 - Electronic structure of PrNiO3 studied by photoemission and x-ray-absorption spectroscopy
T2 - Band gap and orbital ordering
AU - Mizokawa, Takashi
AU - Fujimori, A.
AU - Arima, T.
AU - Tokura, Y.
AU - Mori, N.
AU - Akimitsu, J.
PY - 1995
Y1 - 1995
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.52.13865
DO - 10.1103/PhysRevB.52.13865
M3 - Article
AN - SCOPUS:0000498202
VL - 52
SP - 13865
EP - 13873
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 19
ER -