5 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
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;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
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials
- ジャーナル論文
- 著者
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Yukari Katsura (author) (この著者で検索)National Institute for Materials Science
;
;Masaya Kumagai (author) (この著者で検索);Takushi Kodani (author) (この著者で検索);Mitsunori Kaneshige (author) (この著者で検索);Yuki Ando (author) (この著者で検索)National Institute for Materials Science;Sakiko Gunji (author) (この著者で検索);Yoji Imai (author) (この著者で検索);Hideyasu Ouchi (author) (この著者で検索);Kazuki Tobita (author) (この著者で検索);Kaoru Kimura (author) (この著者で検索)Koji Tsuda (author) (この著者で検索)National Institute for Materials Science
- キーワード
- materials informatics, database, data curation, thermoelectric materials, first-principles calculation, electron relaxation time
- 刊行年月日
- 2019-12-31
- 更新時刻
- 2024-10-10 16:31:01 +0900
Roles of Carrier Doping, Band Gap, and Electron Relaxation Time in the Boltzmann Transport Calculations of a Semiconductor’s Thermoelectric Properties
- ジャーナル論文
- 著者
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Yukari Katsura (author) (この著者で検索)National Institute for Materials Science
;
;Hidenori Takagi (author) (この著者で検索)Kaoru Kimura (author) (この著者で検索)
- キーワード
- thermoelectric properties, Boltzmann transport calculation, first-principles calculation
- 刊行年月日
- 2018-07-01
- 更新時刻
- 2024-11-22 16:30:51 +0900
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
- ジャーナル論文
- 著者
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Shengzhou Li (author) (この著者で検索)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (この著者で検索)National Institute for Materials Science
;
Ayako Nakata (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Large-scale DFT, gold nanoparticle, supported nanoparticle, statistic analysis, density of states, principal component analysis, first-principles calculation
- 刊行年月日
- 2024-06-21
- 更新時刻
- 2024-08-31 08:30:29 +0900
Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi2, Mn4Si7, and β-FeSi2
- ジャーナル論文
- 著者
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Motoharu Imai (author) (この著者で検索)
;
Masao Arai (author) (この著者で検索)
- キーワード
- silicides, semiconductor, first-principles calculation, chemical bonding
- 刊行年月日
- 2025-06-01
- 更新時刻
- 2025-07-07 13:24:13 +0900