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タイトル: | First-principles calculations of lattice dynamics in CdTiO3 and CaTiO3: Phase stability and ferroelectricity |
著者: | Moriwake, Hiroki Kuwabara, Akihide Fisher, Craig A. J. Taniguchi, Hiroki Itoh, Mitsuru Tanaka, Isao https://orcid.org/0000-0002-4616-118X (unconfirmed) |
発行日: | Sep-2011 |
出版者: | American Physical Society |
誌名: | PHYSICAL REVIEW B |
巻: | 84 |
号: | 10 |
論文番号: | 104114 |
抄録: | First-principles calculations of various phases of CdTiO3 carried out with the aim of obtaining insights into the mechanism of the ferroelectric phase transition and the structure of the low-temperature ferroelectric phase are reported. The results indicate that the preferred symmetry of the low-temperature phase is Pna2_1, rather than P21ma, corresponding to a small relative shift of the Ti and O ions in the paraelectric Pnma phase with the polarization axis parallel to the long axis. Calculated phonon dispersion curves show a distinct soft mode at the Γ point of the Pnma phase, which vanishes in the Pna2_1 phase, confirming that the transition to the ferroelectric phase is of the soft-mode displacive type. Calculations of perovskite CaTiO3, which also has an orthorhombic Pnma structure at room temperature but, unlike CdTiO3, does not exhibit a ferroelectric phase transition down to 4.2 K, were also carried out to help characterize the factors controlling ferroelectric phase transitions in perovskite titanates. |
著作権等: | ©2011 American Physical Society |
URI: | http://hdl.handle.net/2433/161783 |
DOI(出版社版): | 10.1103/PhysRevB.84.104114 |
関連リンク: | http://link.aps.org/doi/10.1103/PhysRevB.84.104114 |
出現コレクション: | 学術雑誌掲載論文等 |
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