TY - JOUR

T1 - Charge-transfer transitions and optical spectra of titanates

AU - Zenkov, A. V.

PY - 2004/9/1

Y1 - 2004/9/1

N2 - 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.

AB - 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.

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UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=4644253300

U2 - 10.1002/pssb.200402043

DO - 10.1002/pssb.200402043

M3 - Article

VL - 241

SP - 2508

EP - 2515

JO - physica status solidi (b)

JF - physica status solidi (b)

SN - 0370-1972

IS - 11

ER -