- first-principles calculations (4)
- all solid state batteries (2)
- solid electrolytes (2)
- All-electron GW calculation (1)
- C/N doped anatase TiO2 (1)
- ab initio molecular dynamics siumulations (1)
- band gap narrowing (1)
- cathode coatings (1)
- lithium ion conductors (1)
- machine learning interatomic potentials (1)
All-electron GW calculation of the electronic structure in light-element-doped TiO2
- Conference presentation
- Creator
-
Ryoji Sahara (author) (Search by this author)Research Center for Structural Materials/Materials Evaluation Field/Computational Structural Materials Group, National Institute for Materials Science
;
;Takashi Ishikawa (author) (Search by this author)Tohoku University;Kaoru Ohno (author) (Search by this author)Yokohama National University;Kyosuke Ueda (author) (Search by this author)Tohoku UniversityTakayuki Narushima (author) (Search by this author)Tohoku University - Keyword
- All-electron GW calculation, C/N doped anatase TiO2, band gap narrowing, first-principles calculations
- Date published
- Updated at
- 2025-12-10 16:30:22 +0900
Multiferroic kinks and spin-flop transition in Ni2InSbO6 from first principles
- Journal article
- Creator
-
;Ryota Ono (author) (Search by this author)National Institute for Materials ScienceIgor Solovyev (author) (Search by this author)National Institute for Materials Science
;
Sergey Artyukhin (author) (Search by this author)
- Keyword
- multiferroics, magnetoelectric effect, first-principles calculations, spin model
- Date published
- 2024-06-03
- Updated at
- 2024-08-26 16:30:26 +0900
Lithium superionic behavior and defect robustness in LiNbOCl 4 : a first-principles molecular dynamics study
- Journal article
- Creator
-
Halimah Harfah (author) (Search by this author)
https://orcid.org/0000-0002-7268-3758
(unauthenticated)
;
Yoshitaka Tateyama (author) (Search by this author)
;
Kazunori Takada (author) (Search by this author)
;
Randy Jalem (author) (Search by this author)
- Keyword
- all solid state batteries, solid electrolytes, first-principles calculations, ab initio molecular dynamics siumulations
- Date published
- 2026-03-06
- Updated at
- 2026-07-10 16:38:15 +0900
First‐Principles Study on the Interfacial Cathode‐Contact Stability and Li Diffusivity of N‐Doped Li 6 Zr 2 O 7 for All‐Solid‐State Li‐Ion Batteries
- Journal article
- Creator
-
Randy Jalem (author) (Search by this author)
;
Yoshitaka Tateyama (author) (Search by this author)
;
Kazunori Takada (author) (Search by this author)
;
;Tetsuya Yamada (author) (Search by this author)Katsuya Teshima (author) (Search by this author)
- Keyword
- all solid state batteries, lithium ion conductors, solid electrolytes, cathode coatings, first-principles calculations, molecular dynamics simulations, machine learning interatomic potentials, solid hetero-interface modeling
- Date published
- 2025-10-01
- Updated at
- 2025-12-19 08:30:58 +0900