Gilmore, K.
and Shirley, E.
(2010),
Numerical quantification of the vibronic broadening of the SrTiO3 Ti L-edge spectrum, Journal of Physics: Condensed Matter, [online], https://doi.org/10.1088/0953-8984/22/31/315901
(Accessed October 10, 2024)
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Numerical quantification of the vibronic broadening of the SrTiO3 Ti L-edge spectrum
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Abstract
The 2p5-3d1 excited state of the Ti4+ ion in SrTiO3 couples to e_g distortions of the oxygen cage leading to a Jahn-Teller splitting of the degenerate excited states, which are additionally broadened by a Franck-Condon emission of phonons. We quantify these contributions to the broadening of the spectral features of the Ti L-edge of SrTiO3 by solving a model Hamiltonian, taking parameters for the Hamiltonian from previous first-principles calculations. Evaluation of the model Hamiltonian indicates that this vibronic coupling accounts for the majority of the broadening observed for the L_3-edge, but only a minority of the L_2-edge spectral width. The calculations reveal that, with increasing temperature, the spectral features become increasingly asymmetric and the amount of vibronic broadening grows approximately linearly.Citation
Journal of Physics: Condensed Matter
Volume
22
Issue
31
Pub Type
Journals
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Keywords
Spectral Broadening, Vibronic Coupling
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Created July 8, 2010, Updated November 10, 2018