Electronic structures of Ti and V oxides: Calculation of valence photoemission and bremsstrahlung isochromat spectra

Takayuki Uozumi, Kozo Okada, Akio Kotani

Research output: Contribution to journalArticle

66 Citations (Scopus)

Abstract

We have calculated the valence photoemission and bremsstrahlung isochromat spectra for TiO2, Ti2O3 and VO2 by means of an MO6 cluster model (M=Ti, V). The result shows that the first ionization state and the lowest affinity state have considerable O 2p character because of the large hopping matrix element between Ti (V) 3d and O 2p orbitals. In particular, it is shown that the character of the energy gap in VO2 is charge-transfer type rather than Mott-Hubbard type.

Original languageEnglish
Pages (from-to)2595-2599
Number of pages5
JournalJournal of the Physical Society of Japan
Volume62
Issue number8
Publication statusPublished - Aug 1993
Externally publishedYes

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bremsstrahlung
affinity
photoelectric emission
charge transfer
electronic structure
valence
ionization
orbitals
oxides
matrices

Keywords

  • Bremsstrahlung isochromat spectra
  • Electronic structure
  • Energy gap
  • Titanium oxide
  • Valence band photoemission
  • Vanadium oxide

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Electronic structures of Ti and V oxides : Calculation of valence photoemission and bremsstrahlung isochromat spectra. / Uozumi, Takayuki; Okada, Kozo; Kotani, Akio.

In: Journal of the Physical Society of Japan, Vol. 62, No. 8, 08.1993, p. 2595-2599.

Research output: Contribution to journalArticle

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N2 - We have calculated the valence photoemission and bremsstrahlung isochromat spectra for TiO2, Ti2O3 and VO2 by means of an MO6 cluster model (M=Ti, V). The result shows that the first ionization state and the lowest affinity state have considerable O 2p character because of the large hopping matrix element between Ti (V) 3d and O 2p orbitals. In particular, it is shown that the character of the energy gap in VO2 is charge-transfer type rather than Mott-Hubbard type.

AB - We have calculated the valence photoemission and bremsstrahlung isochromat spectra for TiO2, Ti2O3 and VO2 by means of an MO6 cluster model (M=Ti, V). The result shows that the first ionization state and the lowest affinity state have considerable O 2p character because of the large hopping matrix element between Ti (V) 3d and O 2p orbitals. In particular, it is shown that the character of the energy gap in VO2 is charge-transfer type rather than Mott-Hubbard type.

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