TY - JOUR
T1 - Electronic structure of PrNiO3 studied by photoemission and x-ray-absorption spectroscopy
T2 - Band gap and orbital ordering
AU - Mizokawa, T.
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 - 2469-9950
IS - 19
ER -