4 records found.
Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li2−xLa(1+x)/3Nb2O6F: a first-principles calculation study
- Article
- Creator
-
Randy Jalem
;
Kazunori Takada
;
Hitoshi Onodera
;
Shuhei Yoshida
- Keyword
- all solid state batteries, solid electrolytes, first-principles calculation, molecular dynamics simulations
- Date published
- 2024-10-28
- Updated at
- 2025-10-28 08:30:19 +0900
第一原理計算を用いた熱伝導・電気伝導予測の前線
- Article
- Creator
-
只野 央将
- Keyword
- first-principles calculation, phonon-phonon interaction, electron-phonon interaction, antiperovskite
- Date published
- [2024年11月]
- Updated at
- 2024-11-06 16:30:33 +0900
Roles of Carrier Doping, Band Gap, and Electron Relaxation Time in the Boltzmann Transport Calculations of a Semiconductor’s Thermoelectric Properties
- Article
- Creator
-
Yukari Katsura
;
Hidenori Takagi
;
Kaoru Kimura
- Keyword
- thermoelectric properties, Boltzmann transport calculation, first-principles calculation
- Date published
- 2018-07-01
- Updated at
- 2024-11-22 16:30:51 +0900
Numerical atomic basis orbitals from H to Kr
- Article
- Creator
-
T. Ozaki
;
H. Kino
- Keyword
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- Date published
- 2004-05-28
- Updated at
- 2024-01-05 22:11:39 +0900