Download file (2.67MB)
Download as zip (2.17MB)

コレクション

引用

説明:

Understanding ion behavior is crucial for advancing the processing of ceramic materials. Given that ion transport predominantly occurs at grain boundaries (GBs) in ceramics, investigating the electronic states in their vicinity is essential. In this study, we perform electronic structure and Born effective charge (BEC) calculations from first principles based on density functional (perturbation) theory, focusing specifically on the Σ5(310)/[001] GB in cubic-ZrO2. Our results reveal the emergence of acceptor states just above the top of the valence band near the GB region. Furthermore, we observe significant deviations in the BECs of both Zr and O near the GB region compared to those in the bulk. These findings suggest the possibility of peculiar ion behavior near GB regions, particularly under applied electric fields.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: Born effective charges, First-principles calculations, Grain Boundary

刊行年月日: 2025-08-23

出版者: Surface Science Society Japan

掲載誌:

• e-Journal of Surface Science and Nanotechnology (ISSN: 13480391) vol. 23 issue. 4 p. 323-327 2025-044

研究助成金:

• JSPS 19H02544 (Theoretical analyses of phonon-related properties of layered materials and their local structures)
• Japan Society for the Promotion of Science 21H05552 (Analyses of hyper-ordered structures in next-generation electronic devices by using machine-learning potentials)
• Japan Society for the Promotion of Science 23H04100 (Sophistication of analysis methods for hyperordered structures in next-generation electronic devices via machine-learning potentials and their applications)
• Japan Society for the Promotion of Science JPMJCR1996 (Strong field nanodynamics at grain boundaries and interfaces in ceramics)

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1380/ejssnt.2025-044

関連資料:

その他の識別子:

連絡先:

更新時刻: 2026-05-01 15:27:40 +0900

MDRでの公開時刻: 2026-05-01 18:24:28 +0900