4 records found.
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
- Article
- Creator
-
Randy Jalem
;
Yoshitaka Tateyama
;
Kazunori Takada
;
Tetsuya Yamada
;
Katsuya Teshima
- 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
All-electron GW calculation of the electronic structure in light-element-doped TiO2
- Presentation
- Creator
-
Ryoji Sahara
;
Takashi Ishikawa
;
Kaoru Ohno
;
Kyosuke Ueda
;
Takayuki Narushima
- 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
: A triclinically distorted double perovskite with low-dimensional magnetic behavior
- Article
- Creator
-
Xuan Liang
;
Kazunari Yamaura
;
Alexander A. Tsirlin
;
Alexei A. Belik
- 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
Multiferroic kinks and spin-flop transition in Ni2InSbO6 from first principles
- Article
- Creator
-
Ryota Ono
;
Igor Solovyev
;
Sergey Artyukhin
- Keyword
- multiferroics, magnetoelectric effect, first-principles calculations, spin model
- Date published
- 2024-06-03
- Updated at
- 2024-08-26 16:30:26 +0900