title: High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases.
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.
authors.affiliation: Graduate School of Science and Technology, Kumamoto University, Kurokami 2-36-1, Kumamoto 860-8555, Japan.
authors.forename: Akira
authors.initials: A
authors.lastname: Yoshiasa
authors.affiliation: Graduate School of Science and Technology, Kumamoto University, Kurokami 2-36-1, Kumamoto 860-8555, Japan.
authors.forename: Tomotaka
authors.initials: T
authors.lastname: Nakatani
authors.affiliation: Graduate School of Science and Engineering, Yamaguchi University, Ube, Yamaguchi 755-8611, Japan.
authors.forename: Akihiko
authors.initials: A
authors.lastname: Nakatsuka
authors.affiliation: Materials and Structures Laboratory, Tokyo Institute of Technology, Yokohama 226-850, Japan.
authors.forename: Maki
authors.initials: M
authors.lastname: Okube
authors.affiliation: Institute for Materials Research, Tohoku University, Sendai, Miyagi 980-8577, Japan.
authors.forename: Kazumasa
authors.initials: K
authors.lastname: Sugiyama
authors.affiliation: Graduate School of Science and Technology, Kumamoto University, Kurokami 2-36-1, Kumamoto 860-8555, Japan.
authors.forename: Tsutomu
authors.initials: T
authors.lastname: Mashimo
keywords: Debye–Waller factor; ferroelectricity; phase transition; single-crystal X-ray diffraction; tetragonal and cubic PbTiO3