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Journal Articles

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*; et al.

Journal of Physics and Chemistry of Solids, 73(9), p.1106 - 1110, 2012/09

 Times Cited Count:11 Percentile:47.94(Chemistry, Multidisciplinary)

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$$_{4}$$.

Journal Articles

Resonant inelastic X-ray scattering at Ba-L$$_{3}$$ edge in BaTiO$$_{3}$$

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

Japanese Journal of Applied Physics, 50(9), p.09NE03_1 - 09NE03_4, 2011/09

 Times Cited Count:2 Percentile:10.82(Physics, Applied)

Resonant X-ray inelastic scattering experiments have been performed at the Ba-L$$_{3}$$ edge in ferroelectric BaTiO$$_{3}$$ using synchrotron radiation at the BL15XU of SPring-8. An X-ray absorption spectrum of this material was found to be broader than non-ferroelectric BaSO$$_{4}$$. Molecular orbital calculations showed the formation of Ba-O bands in BaTiO$$_{3}$$, suggesting an important role of the Ba-O hybridization in the ferroelectric transition of this material. X-ray emission spectra at the edge showed a localized character of Ba-5d orbitals in BaTiO$$_{3}$$ in spite of the hybridization with O-3p. A few possible applications of the measurement will be also discussed.

Journal Articles

Molecular-dynamics simulations of gold clusters

Bastug, T.; Hirata, Masaru; Varga, S.*; Fricke, B.*; Erkoc, S.*; Mukoyama, Takeshi*

Advances in Quantum Chemistry, Volume 37, p.353 - 364, 2001/00

no abstracts in English

JAEA Reports

Status on the heavy elements research using the DV-DFS method

Hirata, Masaru; Bastug, T.*; Sekine, Rika*; Onoe, Jun*; Nakamatsu, Hirohide*; Mukoyama, Takeshi*

JAERI-Review 99-008, 29 Pages, 1999/03

JAERI-Review-99-008.pdf:1.45MB

no abstracts in English

Journal Articles

Discrete-variational Dirac-Slater calculation on valence band XPS for UC

Kurihara, Masayoshi*; Hirata, Masaru; Sekine, Rika*; Onoe, Jun*; Nakamatsu, Hirohide*; Mukoyama, Takeshi*; *

Journal of Alloys and Compounds, 283, p.128 - 132, 1999/00

 Times Cited Count:10 Percentile:61.01(Chemistry, Physical)

no abstracts in English

Journal Articles

Electronic structures of actinyl nitrate-triethyl phosphate complexes using the DV-DS method

Hirata, Masaru; Sekine, Rika*; Onoe, Jun*; Nakamatsu, Hirohide*; Mukoyama, Takeshi*; *; Tachimori, Shoichi

Journal of Alloys and Compounds, 271-273, p.128 - 132, 1998/00

 Times Cited Count:8 Percentile:53.92(Chemistry, Physical)

no abstracts in English

Journal Articles

Valence electronic structure of uranyl nitrate UO$$_{2}$$(NO$$_{3}$$)$$_{2}$$$$cdot$$2H$$_{2}$$O

Hirata, Masaru; *; Sekine, Rika*; Onoe, Jun*; Nakamatsu, Hirohide*; Mukoyama, Takeshi*; *; *

Journal of Electron Spectroscopy and Related Phenomena, 83(1), p.59 - 64, 1997/00

 Times Cited Count:19 Percentile:64.13(Spectroscopy)

no abstracts in English

Oral presentation

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.; Matsumura, Daiju; Nishihata, Yasuo; Suzuki, Chikashi; Ito, Yoshiaki*; Mukoyama, Takeshi*; Tochio, Tatsunori*; Shinotsuka, Hiroshi*; Fukushima, Sei*

no journal, , 

We have directly probed the Ba 5d states in the ferroelectric BaTiO$$_{3}$$ by 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 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 phase. 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 some roles in the occurrence of ferroelectricity in BaTiO$$_{3}$$.

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