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Yoshiasa A, Nakatani T, Nakatsuka A, et al. High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016;72:381-8doi: 10.1107/S2052520616005114.
Yoshiasa, A., Nakatani, T., Nakatsuka, A., Okube, M., Sugiyama, K., & Mashimo, T. (2016). High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases. Acta crystallographica Section B, Structural science, crystal engineering and materials, 72381-8. https://doi.org/10.1107/S2052520616005114
Yoshiasa, Akira, et al. "High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases." Acta crystallographica Section B, Structural science, crystal engineering and materials vol. 72 (2016): 381-8. doi: https://doi.org/10.1107/S2052520616005114
Yoshiasa A, Nakatani T, Nakatsuka A, Okube M, Sugiyama K, Mashimo T. High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Jun 01;72:381-8. doi: 10.1107/S2052520616005114. Epub 2016 May 26. PMID: 27240769.
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Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Jun 01;72:381-8. doi: 10.1107/S2052520616005114. Epub 2016 May 26.

High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases.

Acta crystallographica Section B, Structural science, crystal engineering and materials

Akira Yoshiasa, Tomotaka Nakatani, Akihiko Nakatsuka, Maki Okube, Kazumasa Sugiyama, Tsutomu Mashimo

Affiliations

  1. Graduate School of Science and Technology, Kumamoto University, Kurokami 2-36-1, Kumamoto 860-8555, Japan.
  2. Graduate School of Science and Engineering, Yamaguchi University, Ube, Yamaguchi 755-8611, Japan.
  3. Materials and Structures Laboratory, Tokyo Institute of Technology, Yokohama 226-850, Japan.
  4. Institute for Materials Research, Tohoku University, Sendai, Miyagi 980-8577, Japan.

PMID: 27240769 DOI: 10.1107/S2052520616005114

Abstract

A high-temperature single-crystal X-ray diffraction study of a synthetic PbTiO3 perovskite was carried out over the wide temperature range 298-928 K. A transition from a tetragonal (P4mm) to a cubic (Pm \bar 3 m) phase has been revealed near 753 K. In the non-centrosymmetric P4mm symmetry group, the difference in relative displacement between Pb and O along the c-axis is much larger than that between Ti and O. The Pb and Ti cations contribute sufficiently to polarization being shifted in the opposite direction compared with the shift of O atoms. Deviation from the linear changes in Debye-Waller factors and bonding distances in the tetragonal phases can be interpreted as a precursor phenomenon before the phase transition. Disturbance of the temperature factor Ueq for O is observed in the vicinity of the transition point, while Ueq values for Pb and Ti are continuously changing with increasing temperature. The O site includes the clear configurational disorder in the cubic phase. The polar local positional distortions remain in the cubic phase and are regarded as the cause of the paraelectricity. Estimated values of the Debye temperature ΘD for Pb and Ti are 154 and 467 K in the tetragonal phase and decrease 22% in the high-temperature phase. Effective potentials for Pb and Ti change significantly and become soft after the phase transition.

Keywords: Debye–Waller factor; ferroelectricity; phase transition; single-crystal X-ray diffraction; tetragonal and cubic PbTiO3

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