- first-principles calculations (4)
- all solid state batteries (3)
- solid electrolytes (3)
- machine learning interatomic potentials (2)
- molecular dynamics simulations (2)
- ab initio molecular dynamics siumulations (1)
- cathode coatings (1)
- double perovskites (1)
- lithium ion conductors (1)
- low-dimensional magnetism (1)
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
: A triclinically distorted double perovskite with low-dimensional magnetic behavior
- Journal article
- Creator
-
Xuan Liang (author) (Search by this author)National Institute for Materials Science
;
Kazunari Yamaura (author) (Search by this author)National Institute for Materials Science
;
;Alexander A. Tsirlin (author) (Search by this author)Alexei A. Belik (author) (Search by this author)National Institute for Materials Science
- Keyword
- double perovskites, magnetic properties, synchrotron diffraction, low-dimensional magnetism, first-principles calculations
- Date published
- 2025-03-24
- Updated at
- 2025-11-08 08:30:15 +0900
Ion diffusion driven by dynamic lattice deformations in perovskite solid electrolytes
- Journal article
- Creator
-
Bo Gao (author) (Search by this author)
https://orcid.org/0000-0003-1183-656X
(unauthenticated)
;
Randy Jalem (author) (Search by this author)
;
Yoshitaka Tateyama (author) (Search by this author)
- Keyword
- all solid state batteries, solid electrolytes, first-principles calculations, molecular dynamics simulations, machine learning interatomic potentials
- Date published
- 2025-07-30
- Updated at
- 2026-04-30 12:01:11 +0900