Input and Output Data for "Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles"
- データセット
- 著者
-
;Terumasa Tadano (author) (この著者で検索)Shinji Tsuneyuki (author) (この著者で検索)
- キーワード
- Clathrates, First-principles calculation, Phonon, Lattice thermal conductivity
- 刊行年月日
- 2018-03-07
- 更新時刻
- 2026-08-19 16:57:17 +0900
Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)
- ジャーナル論文
- 著者
-
;Jincheng Yue (author) (この著者で検索);Yanhui Liu (author) (この著者で検索);Wenling Ren (author) (この著者で検索);Shuyao Lin (author) (この著者で検索);Chen Shen (author) (この著者で検索);Harish Kumar Singh (author) (この著者で検索);Tian Cui (author) (この著者で検索)Terumasa Tadano (author) (この著者で検索)National Institute for Materials Science
;
Hongbin Zhang (author) (この著者で検索) - キーワード
- Antiperovskite, First-principles calculation, Four-phonon scattering, Self-consistent phonon theory, Thermoelectric properties, Anharmonicity
- 刊行年月日
- 2024-01-25
- 更新時刻
- 2026-01-24 12:30:21 +0900
First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction
- ジャーナル論文
- 著者
-
;Miyu Onishi (author) (この著者で検索);Ayako Nakata (author) (この著者で検索)Hiromi Nakai (author) (この著者で検索)
- キーワード
- Metal nanoparticles, First-principles calculation, Wulff construction, Winterbottom construction, Surface energy
- 刊行年月日
- 2026-07-02
- 更新時刻
- 2026-07-09 08:30:12 +0900
First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors
- ジャーナル論文
- 著者
-
Hiroshi Shinotsuka (author) (この著者で検索)National Institute for Materials Science
;
Hideki Yoshikawa (author) (この著者で検索)National Institute for Materials Science
;
Shigeo Tanuma (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Energy loss function, Optical constant, First-principles calculation, Compound semiconductor, Inelastic mean free paths
- 刊行年月日
- 2021-07-15
- 更新時刻
- 2026-02-04 12:30:04 +0900
TOAST: Template Oriented Atomic Simulation Toolkit
- データセット
- 著者
-
XU, Yibin (author) (この著者で検索)
;
ARAI, Masao (author) (この著者で検索)
- キーワード
- CompES-X, toolkit, First-principles calculation, atomic simulation
- 刊行年月日
- 2020-11-20
- 更新時刻
- 2022-10-03 01:26:50 +0900
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
- ジャーナル論文
- 著者
-
;Miyu ONISHI (author) (この著者で検索);Shota OHNO (author) (この著者で検索)Ayako NAKATA (author) (この著者で検索)
;
Hiromi NAKAI (author) (この著者で検索)
- キーワード
- Metal nanoparticle, Wulff construction, First-principles calculation, Surface energy, Plane index
- 刊行年月日
- 2024-10-17
- 更新時刻
- 2024-12-10 16:54:11 +0900
Grain boundary plasticity in Mg binary alloys by segregation of p-block element
- ジャーナル論文
- 著者
-
Hidetoshi Somekawa (author) (この著者で検索)National Institute for Materials Science
;
;Tomohito Tsuru (author) (この著者で検索)Alok Singh (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Magnesium alloy, Grain boundary segregation, First-principles calculation, Deformation mechanism
- 刊行年月日
- 2024-01-01
- 更新時刻
- 2024-10-25 10:02:38 +0900
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study
- ジャーナル論文
- 著者
-
;Junichiro Moriyama (author) (この著者で検索);Osamu Takakuwa (author) (この著者で検索);Masatake Yamaguchi (author) (この著者で検索)Yuhei Ogawa (author) (この著者で検索)National Institute for Materials Science
;
Kaneaki Tsuzaki (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Austenitic alloy, First-principles calculation, Hydrogen, Absorption energy, Occupancy
- 刊行年月日
- 2023-11-11
- 更新時刻
- 2025-11-11 08:30:25 +0900
Input and Output Data for "Impact of Rattlers on Thermal Conductivity of a Thermoelectric Clathrate: A First-Principles Study"
- データセット
- 著者
-
;Terumasa Tadano (author) (この著者で検索);Yoshihiro Gohda (author) (この著者で検索)Shinji Tsuneyuki (author) (この著者で検索)
- キーワード
- Clathrates, First-principles calculation, Phonon, Lattice thermal conductivity
- 刊行年月日
- 2015-03-04
- 更新時刻
- 2026-08-18 15:46:45 +0900