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このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/15356
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| タイトル: | Investigation into Structural Phase Transitions in Layered Titanium-Oxypnictides by a Computational Phonon Analysis |
| 著者: | Nakano, Kousuke
Hongo, Kenta
Maezono, Ryo |
| キーワード: | Layered Titanium-Oxynictides
Phonon softening
Superstructures |
| 発行日: | 2017-11-02 |
| 出版者: | American Chemical Society |
| 誌名: | Inorganic Chemistry |
| 巻: | 56 |
| 号: | 22 |
| 開始ページ: | 13732 |
| 終了ページ: | 13740 |
| DOI: | 10.1021/acs.inorgchem.7b01709 |
| 抄録: | We applied ab initio phonon analysis to layered titanium-oxypnictides, Na_2Ti_2Pn_2O (Pn = As and Sb), and found a clear contrast between the cases with lighter/heavier pnictogen in comparison with experiments. The result completely explains the experimental structure at low temperature, C2/m for Pn = As, within the conventional charge density wave, while there arise discrepancies when the pnictogen gets heavier. Our phonon calculation using the GGA-PBE functional predicts that a Cmce polymorph is more stable than the experimentally observed one (Cmcm) for Pn = Sb. On the basis of further quantitative analysis, we suggest the possibility that the GGA-PBE functional does not properly reproduce the electron correlation effects for Pn = Sb, and this could be the reason for the present discrepancy. |
| Rights: | This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html), which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Kousuke Nakano, Kenta Hongo, and Ryo Maezono, Inorganic Chemistry, 56(22), 2017, 13732-13740. DOI:10.1021/acs.inorgchem.7b01709 |
| URI: | http://hdl.handle.net/10119/15356 |
| 資料タイプ: | publisher |
| 出現コレクション: | f10-1. 雑誌掲載論文 (Journal Articles)
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| 24052.pdf | | 3221Kb | Adobe PDF | 見る/開く |
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