Electronic structure of the local-singlet insulator NaCuO2

Takashi Mizokawa, A. Fujimori, H. Namatame, K. Akeyama, N. Kosugi

研究成果: Article

76 引用 (Scopus)

抄録

The insulating oxide NaCuO2 has been studied by x-ray photoemission spectroscopy and subsequent cluster-model analysis. It is found that the d8→d9L charge-transfer energy (L:ligand hole) is negative and the ground state is dominated by the d9L configuration. Using the Anderson impurity model, it is shown that strong 3d-ligand hybridization opens a band gap for a negative charge-transfer energy. This band gap corresponds to charge fluctuations mainly of the p-p type, d9L+d9L→d9+d9L2, with a considerable mixture of d character into the p states, and not of the conventional Mott-Hubbard (d-d) type nor of the charge-transfer (p-d) type. The magnitude of the gap is strongly affected by the geometrical arrangement of metal-oxygen local units, giving a natural explanation for the difference between the insulating NaCuO2 and metallic LaCuO3. The electronic structures of Fe4+ and Ni3+ oxides and their insulating versus metallic behaviors, which are expected to resemble those of the Cu3+ oxides, are also discussed. To generalize the above conclusions, a modification of the metal-insulator boundaries in the Zaanen-Sawatzky-Allen diagram is proposed to include compounds with small or negative charge-transfer energies.

元の言語English
ページ(範囲)7193-7204
ページ数12
ジャーナルPhysical Review B
49
発行部数11
DOI
出版物ステータスPublished - 1994
外部発表Yes

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Electronic structure
Charge transfer
charge transfer
insulators
Oxides
electronic structure
Metal insulator boundaries
oxides
Energy gap
Ligands
ligands
Photoelectron spectroscopy
metals
Ground state
energy
photoelectric emission
Metals
diagrams
Impurities
Oxygen

ASJC Scopus subject areas

  • Condensed Matter Physics

これを引用

Mizokawa, T., Fujimori, A., Namatame, H., Akeyama, K., & Kosugi, N. (1994). Electronic structure of the local-singlet insulator NaCuO2. Physical Review B, 49(11), 7193-7204. https://doi.org/10.1103/PhysRevB.49.7193

Electronic structure of the local-singlet insulator NaCuO2. / Mizokawa, Takashi; Fujimori, A.; Namatame, H.; Akeyama, K.; Kosugi, N.

:: Physical Review B, 巻 49, 番号 11, 1994, p. 7193-7204.

研究成果: Article

Mizokawa, T, Fujimori, A, Namatame, H, Akeyama, K & Kosugi, N 1994, 'Electronic structure of the local-singlet insulator NaCuO2', Physical Review B, 巻. 49, 番号 11, pp. 7193-7204. https://doi.org/10.1103/PhysRevB.49.7193
Mizokawa, Takashi ; Fujimori, A. ; Namatame, H. ; Akeyama, K. ; Kosugi, N. / Electronic structure of the local-singlet insulator NaCuO2. :: Physical Review B. 1994 ; 巻 49, 番号 11. pp. 7193-7204.
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