Origin of the band gap in the negative charge-transfer-energy compound NaCuO2

T. Mizokawa, H. Namatame, A. Fujimori, K. Akeyama, H. Kondoh, H. Kuroda, N. Kosugi

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Abstract

The electronic structure of the formally Cu3+ (d8) compound NaCuO2 has been studied by photoemission spectroscopy and subsequent cluster configuration-interaction calculations. We find that the d8 d9L (L: ligand hole) charge-transfer energy is negative and the ground state is dominated by the d9L configuration. The band gap corresponds to charge fluctuations of the type d9L+d9L d9+d9L2 (p-p type), being neither of the Mott-Hubbard (d-d) type nor of the charge-transfer (p-d) type. The gap is stabilized and destablized by the intracluster and intercluster hybridizations, respectively.

Original languageEnglish
Pages (from-to)1638-1641
Number of pages4
JournalPhysical Review Letters
Volume67
Issue number12
DOIs
Publication statusPublished - 1991 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    Mizokawa, T., Namatame, H., Fujimori, A., Akeyama, K., Kondoh, H., Kuroda, H., & Kosugi, N. (1991). Origin of the band gap in the negative charge-transfer-energy compound NaCuO2. Physical Review Letters, 67(12), 1638-1641. https://doi.org/10.1103/PhysRevLett.67.1638