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DOI

In the framework of the cluster approach, we consider the peculiarities of charge-transfer (CT) states and CT transitions O 2p → Ti 3d in the octahedral (TiO6)9- complex. We have computed the reduced matrix elements of the electric-dipole transition operator on many-electron wave functions - the initial and final states of a CT transition. Using the local approximation, we have parameterized the results obtained and computed the relative intensities of various allowed CT transitions in the absence of mixing of CT configurations having the same symmetry. Using the Tanabe-Sugano technique, we have taken this mixing into account and obtained the energies of many-electron CT transitions and their actual intensities as well. Modelling the optical spectrum of titanium-based oxides has yielded a complicated CT band consisting of 42 lines with the main maxima at 6-8 eV and satellites in the range of 1.5-4 eV. The total extent of the CT band is about 7 eV. The model spectrum is in satisfactory agreement with experimental data. Thus, the appearance of the spectrum does not at all resemble the oversimplified one- or two-peaked structure that is usually spoken about when analyzing spectra in terms of CT transitions.
Язык оригиналаАнглийский
Страницы (с-по)2508-2515
Число страниц8
Журналphysica status solidi (b)
Том241
Номер выпуска11
DOI
СостояниеОпубликовано - 1 сент. 2004

    Предметные области WoS

  • Физика, Конденсированных сред

    Предметные области ASJC Scopus

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

ID: 43958565