3 件のレコードが見つかりました。
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
- ジャーナル論文
- 著者
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;Atsushi Tanaka (author) (この著者で検索);Atsuki Saito (author) (この著者で検索);Takashi Murata (author) (この著者で検索)Ayako Nakata (author) (この著者で検索)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- 刊行年月日
- 2023-11-25
- 更新時刻
- 2024-03-05 16:30:21 +0900
Effectiveness of fluorine termination at nitrogen vacancies inside gallium nitride crystals based on first-principles calculations
- ジャーナル論文
- 著者
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Yuki Fujishiro (author) (この著者で検索)
https://orcid.org/0009-0006-7436-2911
(unauthenticated)
;
Tomoe Yayama (author) (この著者で検索)
https://orcid.org/0000-0002-5708-8723
(unauthenticated)
;
Takahiro Nagata (author) (この著者で検索)
;
Toyohiro Chikyow (author) (この著者で検索)
;
Fumiko Akagi (author) (この著者で検索)
https://orcid.org/0000-0003-4934-8465
(unauthenticated)
- キーワード
- Gallium nitride, First-principles calculations, Fluorine termination, Nitrogen vacancies
- 刊行年月日
- 2026-02-28
- 更新時刻
- 2026-04-03 10:13:47 +0900
Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations
- ジャーナル論文
- 著者
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;Shungo Arai (author) (この著者で検索);Koji Shimizu (author) (この著者で検索)Anh Khoa Augustin Lu (author) (この著者で検索)National Institute for Materials Science
;
;Hiroshi Masuda (author) (この著者で検索);Hidehiro Yoshida (author) (この著者で検索)Satoshi Watanabe (author) (この著者で検索)
- キーワード
- Born effective charges, First-principles calculations, Grain Boundary
- 刊行年月日
- 2025-08-23
- 更新時刻
- 2026-05-01 15:27:40 +0900