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Arrangement of La and vacancies in La_<2/3>TiO_3 predicted by first-principles density functional calculation with cluster expansion and Monte Carlo simulation
https://nitech.repo.nii.ac.jp/records/5456
https://nitech.repo.nii.ac.jp/records/545693bdf93d-093a-4d7a-ae94-6f0f93a01344
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
本文_fulltext (820.2 kB)
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(c) 2009 The Ceramic Society of Japan
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2012-11-06 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Arrangement of La and vacancies in La_<2/3>TiO_3 predicted by first-principles density functional calculation with cluster expansion and Monte Carlo simulation | |||||||||||
| 言語 | en | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| 著者 |
Nakayama, Masanobu
× Nakayama, Masanobu
× Shirasawa, Atsushi
× Saito, Toshiya
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| 著者別名 | ||||||||||||
| 姓名 | 中山, 将伸 | |||||||||||
| bibliographic_information |
en : Journal of the Ceramic Society of Japan 巻 117, 号 1368, p. 911-916, 発行日 2009-08-01 |
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| 出版者 | ||||||||||||
| 出版者 | The Ceramic Society of Japan | |||||||||||
| 言語 | en | |||||||||||
| ISSN | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 1882-0743 | |||||||||||
| item_10001_source_id_32 | ||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||
| 収録物識別子 | AA12229489 | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | VoR | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||||||||
| item_10001_relation_34 | ||||||||||||
| 関連タイプ | isIdenticalTo | |||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.2109/jcersj2.117.911 | |||||||||||
| 関連名称 | 10.2109/jcersj2.117.911 | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述タイプ | Other | |||||||||||
| 内容記述 | High ionic conductivity of lithium in LixLa(2-x)/3TiO3 with A-site deficient type perovskite structure has attracted considerable attention owing to both the range of practical usage (e.g., all-ceramics Li secondary batteries) and the fundamental fascination of fast lithium ion transport in crystalline solids. In present paper, we investigated the arrangement of La and vacancies in La2/3TiO3 by means of first-principles computations combined with cluster expansion approach, since it has caused a difficulty of atomistic level discussion due to numerous freedoms of configuration. The computational results predicted the alternate La concentrated and diluted layers stacking along c-axis, which agreed with the previous structural analyses. In addition, La cluster formation within ab plane is indicated. Using predicted La/vacancy arrangement, we demonstrated to calculate the Li migration path and energy profiles during Li jump by nudged elastic band method, which showed diagonal pathways to avoid passing A-site center. | |||||||||||
| 言語 | en | |||||||||||
