- First-principles calculations (3)
- Au4Al-type structure (1)
- Computational Materials Science (1)
- Density Functional Theory (1)
- Fluorine termination (1)
- Gallium nitride (1)
- Linear-scaling method or O(N) method (1)
- Molecular Dynamics Simulations (1)
- Multiband metallicity (1)
- Nitrogen vacancies (1)
[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules
- 雑誌
- コレクション
- Research Highlights
- 著者
-
International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Density Functional Theory, First-principles calculations, Molecular Dynamics Simulations, Linear-scaling method or O(N) method, Computational Materials Science
- 刊行年月日
- 2015-03-27
- 更新時刻
- 2023-12-25 00:30:18 +0900
Crystal Structure and Physical Properties of Au4Al-Type Suboxides in the Ti–Rh–Si–O and Ti–Ir–Si–O Systems
- ジャーナル論文
- 著者
-
Zhijun Li (author) (この著者で検索)
;
;Xun Kang (author) (この著者で検索)Xuan Liang (author) (この著者で検索)
;
Alexei A. Belik (author) (この著者で検索)
;
Masao Arai (author) (この著者で検索)
;
Kazunari Yamaura (author) (この著者で検索)
;
;Rintaro Oshikiri (author) (この著者で検索);Asuka Ishikawa (author) (この著者で検索);Takafumi D. Yamamoto (author) (この著者で検索);Shintaro Suzuki (author) (この著者で検索)Ryuji Tamura (author) (この著者で検索) - キーワード
- Au4Al-type structure, Oxygen-stabilized alloys, Noncentrosymmetric materials, Multiband metallicity, Synchrotron X-ray diffraction, Ti3RhSiO and Ti3IrSiO, First-principles calculations
- 刊行年月日
- 2025-03-17
- 更新時刻
- 2026-03-05 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
-
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