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Charge‐transfer transitions and optical spectra of titanates
Author(s) -
Zenkov A. V.
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200402043
Subject(s) - spectral line , mixing (physics) , octahedron , atomic physics , spectrum (functional analysis) , charge (physics) , dipole , chemistry , transfer matrix , atomic electron transition , molecular physics , physics , materials science , crystallography , crystal structure , quantum mechanics , computer science , computer vision
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 (TiO 6 ) 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. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)