3 件のレコードが見つかりました。
Numerical atomic basis orbitals from H to Kr
- ジャーナル論文
- 著者
-
;T. Ozaki (author) (この著者で検索)H. Kino (author) (この著者で検索)National Institute for Materials Science
- キーワード
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- 刊行年月日
- 2004-05-28
- 更新時刻
- 2024-01-05 22:11:39 +0900
Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li2−xLa(1+x)/3Nb2O6F: a first-principles calculation study
- ジャーナル論文
- 著者
-
Randy Jalem (author) (この著者で検索)National Institute for Materials Science
;
Kazunori Takada (author) (この著者で検索)National Institute for Materials Science
;
;Hitoshi Onodera (author) (この著者で検索)Shuhei Yoshida (author) (この著者で検索) - キーワード
- all solid state batteries, solid electrolytes, first-principles calculation, molecular dynamics simulations
- 刊行年月日
- 2024-10-28
- 更新時刻
- 2025-10-28 08:30:19 +0900
Continuous crossover between insulating ferroelectrics and polar metals: Ab initio calculation of structural phase transitions of (, W, Re, Os)
- ジャーナル論文
- 著者
-
Ryota Masuki (author) (この著者で検索)
https://orcid.org/0000-0002-5407-844X
(unauthenticated)
;
Takuya Nomoto (author) (この著者で検索)
https://orcid.org/0000-0002-4333-6773
(unauthenticated)
;
Ryotaro Arita (author) (この著者で検索)
https://orcid.org/0000-0001-5725-072X
(unauthenticated)
;
Terumasa Tadano (author) (この著者で検索)National Institute for Materials Science
- キーワード
- first-principles calculation, phonons, structural phase transition, polar metal, lattice anharmonicity
- 刊行年月日
- 2024-09-03
- 更新時刻
- 2024-09-09 16:30:30 +0900