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Probing the Ba 5d states in BaTiO$$_{3}$$ and BaSO$$_{4}$$; A Resonant X-ray emission study at the Ba-L$$_{3}$$ edge

Yoshii, Kenji ; Jarrige, I.; Suzuki, Chikashi ; Matsumura, Daiju  ; Nishihata, Yasuo; Yoneda, Yasuhiro  ; Fukuda, Tatsuo  ; Tamura, Kazuhisa  ; Ito, Yoshiaki*; Mukoyama, Takeshi*; Tochio, Tatsunori*; Shinotsuka, Hiroshi*; Fukushima, Sei*

We have directly probed the Ba 5d states in the ferroelectric barium titanate BaTiO$$_{3}$$ using resonant X-ray emission spectroscopy (RXES) and X-ray absorption spectroscopy in the partial fluorescence mode (PFY-XAS) at the Ba-L$$_{3}$$ edge. The results are compared with those of the non-ferroelectric BaSO$$_{4}$$. While the RXES spectra point to a localized character for the Ba 5d states in both compounds, the main peak of the PFY-XAS spectrum, corresponding to the dipolar transitions from 2p to 5d, is found to be significantly broader for BaTiO$$_{3}$$ than for BaSO$$_{4}$$. On the basis of band structure calculations, this broadening is ascribed to strong hybridization between the unoccupied Ba 5d and O 2p states in the ferroelectric. This suggests that the hybridization between the conduction states of the Ba$$^{2+}$$ and O$$^{2-}$$ ions, and not only Ti$$^{4+}$$ and O$$^{2-}$$, plays a central role in determining the electronic structure of BaTiO$$_{4}$$.

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Category:Chemistry, Multidisciplinary

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