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
Investigation of group 13 elements as potential candidates for p-type dopants in the narrow-gap thermoelectric semiconductor α-SrSi2
- ジャーナル論文
- 著者
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;Haruno Kunioka (author) (この著者で検索);Daishi Shiojiri (author) (この著者で検索);Shinta Takahashi (author) (この著者で検索);Kota Hiratsuka (author) (この著者で検索);Masato Yamaguchi (author) (この著者で検索);Naomi Hirayama (author) (この著者で検索);Yoji Imai (author) (この著者で検索)Motoharu Imai (author) (この著者で検索)National Institute for Materials Science
;
Tsutomu Iida (author) (この著者で検索)
- キーワード
- silicide, thermoelectric material, doping, first-principles calculation, melt growth, sintering, SrSi2
- 刊行年月日
- 2024-04-25
- 更新時刻
- 2024-07-17 09:05:42 +0900
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
First-principles calculations of optical constants
- データセット
- 著者
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SHINOTSUKA, Hiroshi (author) (この著者で検索)
;
YOSHIKAWA, Hideki (author) (この著者で検索)
;
TANUMA, Shigeo (author) (この著者で検索)
- キーワード
- first-principles calculation, energy loss function, optical constant, compound semiconductor
- 刊行年月日
- 2021-07-06
- 更新時刻
- 2022-10-03 02:03:24 +0900