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dc.contributor.author | Moriwake, Hiroki | en |
dc.contributor.author | Kuwabara, Akihide | en |
dc.contributor.author | Fisher, Craig A. J. | en |
dc.contributor.author | Taniguchi, Hiroki | en |
dc.contributor.author | Itoh, Mitsuru | en |
dc.contributor.author | Tanaka, Isao | en |
dc.date.accessioned | 2012-11-20T04:54:57Z | - |
dc.date.available | 2012-11-20T04:54:57Z | - |
dc.date.issued | 2011-09 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.uri | http://hdl.handle.net/2433/161783 | - |
dc.description.abstract | 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. | en |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Physical Society | en |
dc.rights | ©2011 American Physical Society | en |
dc.title | First-principles calculations of lattice dynamics in CdTiO3 and CaTiO3: Phase stability and ferroelectricity | en |
dc.type | journal article | - |
dc.type.niitype | Journal Article | - |
dc.identifier.ncid | AA11187113 | - |
dc.identifier.jtitle | PHYSICAL REVIEW B | en |
dc.identifier.volume | 84 | - |
dc.identifier.issue | 10 | - |
dc.relation.doi | 10.1103/PhysRevB.84.104114 | - |
dc.textversion | publisher | - |
dc.identifier.artnum | 104114 | - |
dc.relation.url | http://link.aps.org/doi/10.1103/PhysRevB.84.104114 | - |
dcterms.accessRights | open access | - |
出現コレクション: | 学術雑誌掲載論文等 |
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