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PhysRevB.79.144125.pdf | 222.18 kB | Adobe PDF | 見る/開く |
タイトル: | Geometric ferroelectricity in rare-earth compounds RGaO3 and RInO3 |
著者: | Tohei, Tetsuya Moriwake, Hiroki Murata, Hidenobu Kuwabara, Akihide Hashimoto, Ryo Yamamoto, Tomoyuki Tanaka, Isao ![]() ![]() ![]() |
キーワード: | APW calculations compressive strength crystal structure dielectric polarisation dysprosium compounds erbium compounds ferroelectric Curie temperature ferroelectric transitions gadolinium compounds space groups X-ray diffraction |
発行日: | Apr-2009 |
出版者: | American Physical Society |
誌名: | PHYSICAL REVIEW B |
巻: | 79 |
号: | 14 |
論文番号: | 144125 |
抄録: | We have studied the stability and ferroelectric properties of hexagonal RGaO3 and RInO3 (R: rare-earth elements) by first-principles calculations. Computed spontaneous polarization in the series shows a systematic increase with the rare-earth elements, with values being larger in RInO3 than in the corresponding RGaO3. The largest polarization found is about 10 μC/cm2 for ErInO3, which is about twice as large as those observed in hexagonal RMnO3. The polarization can be further increased by applying in-plane compressive stress. The Born effective charges of constituent ions in the compounds are found to be similar to their formal values, implying that the ferroelectric displacements are merely driven by the ionic size effect. A transition to the high-symmetry phase at around 1500 K was confirmed in GdInO3 and DyInO3 by in situ high-temperature powder x-ray diffractometry. The present systems should belong to the family of geometric ferroelectrics. |
著作権等: | © 2009 The American Physical Society |
URI: | http://hdl.handle.net/2433/109878 |
DOI(出版社版): | 10.1103/PhysRevB.79.144125 |
関連リンク: | http://link.aps.org/doi/10.1103/PhysRevB.79.144125 |
出現コレクション: | 学術雑誌掲載論文等 |
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