Effectiveness of fluorine termination at nitrogen vacancies inside gallium nitride crystals based on first-principles calculations
- Journal article
- Creator
-
Yuki Fujishiro (author) (Search by this author)
https://orcid.org/0009-0006-7436-2911
(unauthenticated)
;
Tomoe Yayama (author) (Search by this author)
https://orcid.org/0000-0002-5708-8723
(unauthenticated)
;
Takahiro Nagata (author) (Search by this author)
;
Toyohiro Chikyow (author) (Search by this author)
;
Fumiko Akagi (author) (Search by this author)
https://orcid.org/0000-0003-4934-8465
(unauthenticated)
- Keyword
- Gallium nitride, First-principles calculations, Fluorine termination, Nitrogen vacancies
- Date published
- 2026-02-28
- Updated at
- 2026-04-03 10:13:47 +0900
Valence electron concentration-dependent stability of L1, D023, and D022 ordered phases in high-entropy alloys
- Journal article
- Creator
-
;Hiroshi Mizuseki (author) (Search by this author)Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
;
Kenta Hongo (author) (Search by this author)
https://orcid.org/0000-0002-2580-0907
(unauthenticated)
National Institute for Materials Science
- Keyword
- Semi-ordered atomic arrangements, Multicomponent alloys, Multi-principal element alloys, Order–disorder competition, First-principles calculations
- Date published
- 2025-07-23
- Updated at
- 2025-12-24 16:16:53 +0900
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
- Journal article
- Creator
-
Takao Tsumuraya (author) (Search by this author)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (Search by this author)
;
Hitoshi Seo (author) (Search by this author)
- Keyword
- First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
- Date published
- 2024-12-15
- Updated at
- 2024-11-21 16:30:38 +0900
Crystal Structure and Physical Properties of Au4Al-Type Suboxides in the Ti–Rh–Si–O and Ti–Ir–Si–O Systems
- Journal article
- Creator
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Zhijun Li (author) (Search by this author)
;
;Xun Kang (author) (Search by this author)Xuan Liang (author) (Search by this author)
;
Alexei A. Belik (author) (Search by this author)
;
Masao Arai (author) (Search by this author)
;
Kazunari Yamaura (author) (Search by this author)
;
;Rintaro Oshikiri (author) (Search by this author);Asuka Ishikawa (author) (Search by this author);Takafumi D. Yamamoto (author) (Search by this author);Shintaro Suzuki (author) (Search by this author)Ryuji Tamura (author) (Search by this author)
- Keyword
- Au4Al-type structure, Oxygen-stabilized alloys, Noncentrosymmetric materials, Multiband metallicity, Synchrotron X-ray diffraction, Ti3RhSiO and Ti3IrSiO, First-principles calculations
- Date published
- 2025-03-17
- Updated at
- 2026-03-05 16:30:21 +0900
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
- Journal article
- Creator
-
;Atsushi Tanaka (author) (Search by this author);Atsuki Saito (author) (Search by this author);Takashi Murata (author) (Search by this author)Ayako Nakata (author) (Search by this author)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
- Keyword
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- Date published
- 2023-11-25
- Updated at
- 2024-03-05 16:30:21 +0900