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; K. Okada; A. Kotani; R. Zimmermann; P. Steiner; S. Hüfner; Y. Tezuka; S. Shin

doi:10.1016/S0368-2048(96)03063-0

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, K. Okada, A. Kotani, R. Zimmermann, P. Steiner, S. Hüfner, Y. Tezuka, S. Shin

Research output: Contribution to journal › Article

105 Citations (Scopus)

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 language	English
Pages (from-to)	9-20
Number of pages	12
Journal	Journal of Electron Spectroscopy and Related Phenomena
Volume	83
Issue number	1
DOIs	https://doi.org/10.1016/S0368-2048(96)03063-0
Publication status	Published - Jan 1997
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Radiation
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry

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10.1016/S0368-2048(96)03063-0

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Uozumi, T., Okada, K., Kotani, A., Zimmermann, R., Steiner, P., Hüfner, S., Tezuka, Y., & Shin, S. (1997). Theoretical and experimental studies on the electronic structure of M₂O₃ (M = Ti, V, Cr, Mn, Fe) compounds by systematic analysis of high-energy spectroscopy. Journal of Electron Spectroscopy and Related Phenomena, 83(1), 9-20. https://doi.org/10.1016/S0368-2048(96)03063-0

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, K.; 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 journal › Article

Uozumi, T, Okada, K, Kotani, A, Zimmermann, R, Steiner, P, Hüfner, S, Tezuka, Y & Shin, S 1997, 'Theoretical and experimental studies on the electronic structure of M₂O₃ (M = Ti, V, Cr, Mn, Fe) compounds by systematic analysis of high-energy spectroscopy', Journal of Electron Spectroscopy and Related Phenomena, vol. 83, no. 1, pp. 9-20. https://doi.org/10.1016/S0368-2048(96)03063-0

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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.",

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AU - Uozumi, T.

AU - Okada, K.

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.

KW - Cluster model

KW - Electronic structure

KW - Transition metal sesquioxides

KW - X-ray photoemission spectra

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