- first-principles calculations (4)
- all solid state batteries (2)
- solid electrolytes (2)
- ab initio molecular dynamics siumulations (1)
- double perovskites (1)
- low-dimensional magnetism (1)
- machine learning interatomic potentials (1)
- magnetic properties (1)
- magnetoelectric effect (1)
- molecular dynamics simulations (1)
4 records found. Displaying records 1 to 4.
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
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
: 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