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
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
- Journal article
- Creator
-
Tomoaki Kaneko (author) (Search by this author)
https://orcid.org/0000-0002-5296-7403
(unauthenticated)
Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)
;
Yui Fujihara (author) (Search by this author)
https://orcid.org/0000-0002-4842-5740
(unauthenticated)
Institute of Multidisciplinary Research for Advanced Materials, Tohoku university
;
Hiroaki Kobayashi (author) (Search by this author)
https://orcid.org/0000-0001-6705-9515
(unauthenticated)
Institute of Multidisciplinary Research for Advanced Materials, Tohoku university
;
Keitaro Sodeyama (author) (Search by this author)Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)
- Keyword
- Mg-battery, Cathode, Spinel Surface, Surface reconstruction, First-principles calculations
- Date published
- 2022-12-17
- Updated at
- 2024-01-05 22:13:50 +0900
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