TY - JOUR
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, K.
AU - Kotani, A.
AU - Zimmermann, R.
AU - Steiner, P.
AU - Hüfner, S.
AU - Tezuka, Y.
AU - Shin, S.
N1 - Funding Information:
The authorws ouldl ike to thankD rs H. Ogasawara and J.C. Parlebasf or valuabled iscussionsW. e are also gratefult o A. Frantzenf rom the Institutef or Inorganica ndA nalyticaCl hemistryo f the University in Saarbrueckeann d to ProfessoAr . Kolodziejczyk from the Academyo f Mining and Metallurgyi n Crakow, Polandf,o r supplyingu s with the single crystalso f V203 and Fe203,r espectivelyT.h is work is partially supportbeyd a Grant-in-Aidfo r Scientific Researcfhr omM inistryo f EducationS,c ienceS, ports and Culturei n Japan, and by DeutscheF orschungs-gemeinschaifnt GermanyT. he computatioinn this work was done using the facilitieso f the Super-computeCr enter,I nstitutef or Solid State Physics, Universityo f Tokyo.
PY - 1997/1
Y1 - 1997/1
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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U2 - 10.1016/S0368-2048(96)03063-0
DO - 10.1016/S0368-2048(96)03063-0
M3 - Article
AN - SCOPUS:0002631474
VL - 83
SP - 9
EP - 20
JO - Journal of Electron Spectroscopy and Related Phenomena
JF - Journal of Electron Spectroscopy and Related Phenomena
SN - 0368-2048
IS - 1
ER -