Probing the Ba 5d states in BaTiO 3 and BaSO 4: A resonant x-ray emission study at the Ba-L 3 edge

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

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9 Citations (Scopus)

Abstract

We have directly probed the Ba 5d states in the ferroelectric barium titanate BaTiO 3 using two bulk-sensitive spectroscopic probes, 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 barium sulfate 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 3, and is therefore likely to be indirectly correlated with the occurrence of ferroelectricity in this material.

Original languageEnglish
Pages (from-to)1106-1110
Number of pages5
JournalJournal of Physics and Chemistry of Solids
Volume73
Issue number9
DOIs
Publication statusPublished - Sep 1 2012

Keywords

  • A. Oxides
  • C. Ab initio calculations
  • C. XAFS (EXAFS and XANES)
  • D. Electronic structure

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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    Yoshii, K., Jarrige, I., Suzuki, C., Matsumura, D., Nishihata, Y., Yoneda, Y., Fukuda, T., Tamura, K., Ito, Y., Mukoyama, T., Tochio, T., Shinotsuka, H., & Fukushima, S. (2012). Probing the Ba 5d states in BaTiO 3 and BaSO 4: A resonant x-ray emission study at the Ba-L 3 edge. Journal of Physics and Chemistry of Solids, 73(9), 1106-1110. https://doi.org/10.1016/j.jpcs.2012.04.009