Theoretical and experimental studies on the electronic structure of M2O3 (M = Ti, V, Cr, Mn, Fe) compounds by systematic analysis of high-energy spectroscopy

T. Uozumi, Kozo Okada, A. Kotani, R. Zimmermann, P. Steiner, S. Hüfner, Y. Tezuka, S. Shin

Research output: Contribution to journalArticle

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Abstract

A systematic investigation of 2p core-level X-ray photoemission spectra (2pXPS) of a series of transition metal (TM) sesquioxides M2O3 (M = Ti, V, Cr, Mn, Fe) is reported. Theoretical analysis was carried out by means of an MO6 cluster model with the full multiplet structure of the M ion and the calculated results of the 2pXPS are in good agreement with the experimental data. Moreover, theoretical and experimental investigations of SpXPS, SsXPS, valence XPS and bremsstrahlung isochromat spectra (BIS) of Cr2O3 were also performed and all of these experimental data are satisfactorily reproduced with the cluster model approach. The character of the insulating energy gap of these M2O3 compounds was also studied based on the spectral analysis. It is shown that the M2O3 compounds from Ti2O3 to Mn2O3 are classified as intermediate-type insulators between charge transfer (CT) and Mott-Hubbard (MH) insulators, and Fe2O3 is classified as a CT insulator.

Original languageEnglish
Pages (from-to)9-20
Number of pages12
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume83
Issue number1
Publication statusPublished - Jan 1997
Externally publishedYes

Fingerprint

Core levels
Photoemission
Electronic structure
Charge transfer
insulators
Spectroscopy
electronic structure
X rays
photoelectric emission
charge transfer
Spectrum analysis
spectroscopy
Transition metals
Energy gap
X ray photoelectron spectroscopy
Ions
bremsstrahlung
spectrum analysis
energy
x rays

Keywords

  • Cluster model
  • Electronic structure
  • Transition metal sesquioxides
  • X-ray photoemission spectra

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Theoretical and experimental studies on the electronic structure of M2O3 (M = Ti, V, Cr, Mn, Fe) compounds by systematic analysis of high-energy spectroscopy. / Uozumi, T.; Okada, Kozo; Kotani, A.; Zimmermann, R.; Steiner, P.; Hüfner, S.; Tezuka, Y.; Shin, S.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 83, No. 1, 01.1997, p. 9-20.

Research output: Contribution to journalArticle

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T1 - Theoretical and experimental studies on the electronic structure of M2O3 (M = Ti, V, Cr, Mn, Fe) compounds by systematic analysis of high-energy spectroscopy

AU - Uozumi, T.

AU - Okada, Kozo

AU - Kotani, A.

AU - Zimmermann, R.

AU - Steiner, P.

AU - Hüfner, S.

AU - Tezuka, Y.

AU - Shin, S.

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N2 - A systematic investigation of 2p core-level X-ray photoemission spectra (2pXPS) of a series of transition metal (TM) sesquioxides M2O3 (M = Ti, V, Cr, Mn, Fe) is reported. Theoretical analysis was carried out by means of an MO6 cluster model with the full multiplet structure of the M ion and the calculated results of the 2pXPS are in good agreement with the experimental data. Moreover, theoretical and experimental investigations of SpXPS, SsXPS, valence XPS and bremsstrahlung isochromat spectra (BIS) of Cr2O3 were also performed and all of these experimental data are satisfactorily reproduced with the cluster model approach. The character of the insulating energy gap of these M2O3 compounds was also studied based on the spectral analysis. It is shown that the M2O3 compounds from Ti2O3 to Mn2O3 are classified as intermediate-type insulators between charge transfer (CT) and Mott-Hubbard (MH) insulators, and Fe2O3 is classified as a CT insulator.

AB - A systematic investigation of 2p core-level X-ray photoemission spectra (2pXPS) of a series of transition metal (TM) sesquioxides M2O3 (M = Ti, V, Cr, Mn, Fe) is reported. Theoretical analysis was carried out by means of an MO6 cluster model with the full multiplet structure of the M ion and the calculated results of the 2pXPS are in good agreement with the experimental data. Moreover, theoretical and experimental investigations of SpXPS, SsXPS, valence XPS and bremsstrahlung isochromat spectra (BIS) of Cr2O3 were also performed and all of these experimental data are satisfactorily reproduced with the cluster model approach. The character of the insulating energy gap of these M2O3 compounds was also studied based on the spectral analysis. It is shown that the M2O3 compounds from Ti2O3 to Mn2O3 are classified as intermediate-type insulators between charge transfer (CT) and Mott-Hubbard (MH) insulators, and Fe2O3 is classified as a CT insulator.

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KW - X-ray photoemission spectra

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