9 records found.
First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors
- Journal article
- Creator
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Hiroshi Shinotsuka (author) (Search by this author)National Institute for Materials Science
;
Hideki Yoshikawa (author) (Search by this author)National Institute for Materials Science
;
Shigeo Tanuma (author) (Search by this author)National Institute for Materials Science
- Keyword
- Energy loss function, Optical constant, First-principles calculation, Compound semiconductor, Inelastic mean free paths
- Date published
- 2021-07-15
- Updated at
- 2026-02-04 12:30:04 +0900
First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction
- Journal article
- Creator
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;Miyu Onishi (author) (Search by this author);Ayako Nakata (author) (Search by this author)Hiromi Nakai (author) (Search by this author)
- Keyword
- Metal nanoparticles, First-principles calculation, Wulff construction, Winterbottom construction, Surface energy
- Date published
- 2026-07-02
- Updated at
- 2026-07-09 08:30:12 +0900
Interfacial charge transfer and electronic structure of diamond/c-BN heterointerface
- Journal article
- Creator
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;Suna Jia (author) (Search by this author);Shiyang Fu (author) (Search by this author);Yaning Liu (author) (Search by this author);Nan Gao (author) (Search by this author);Hongdong Li (author) (Search by this author)Meiyong Liao (author) (Search by this author)
- Keyword
- Diamond, First-principles calculation
- Date published
- 2022-12-07
- Updated at
- 2024-01-05 22:14:02 +0900
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
- Journal article
- Creator
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;Miyu ONISHI (author) (Search by this author);Shota OHNO (author) (Search by this author)Ayako NAKATA (author) (Search by this author)
;
Hiromi NAKAI (author) (Search by this author)
- Keyword
- Metal nanoparticle, Wulff construction, First-principles calculation, Surface energy, Plane index
- Date published
- 2024-10-17
- Updated at
- 2024-12-10 16:54:11 +0900
Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)
- Journal article
- Creator
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;Jincheng Yue (author) (Search by this author);Yanhui Liu (author) (Search by this author);Wenling Ren (author) (Search by this author);Shuyao Lin (author) (Search by this author);Chen Shen (author) (Search by this author);Harish Kumar Singh (author) (Search by this author);Tian Cui (author) (Search by this author)Terumasa Tadano (author) (Search by this author)National Institute for Materials Science
;
Hongbin Zhang (author) (Search by this author)
- Keyword
- Antiperovskite, First-principles calculation, Four-phonon scattering, Self-consistent phonon theory, Thermoelectric properties, Anharmonicity
- Date published
- 2024-01-25
- Updated at
- 2026-01-24 12:30:21 +0900
Accurate screening of functional materials with machine-learning potential and transfer-learned regressions: Heusler alloy benchmark
- Journal article
- Creator
-
Enda Xiao (author) (Search by this author)
https://orcid.org/0000-0002-4372-1575
(unauthenticated)
;
Terumasa Tadano (author) (Search by this author)
- Keyword
- Heusler alloys, Machine-learning potential, Transfer learning, First-principles calculation, Curie temperature, Magnetic anisotropy energy
- Date published
- 2026-02-19
- Updated at
- 2026-03-30 13:06:06 +0900
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
- Journal article
- Creator
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;Masato Ohnishi (author) (Search by this author);Tianqi Deng (author) (Search by this author);Pol Torres (author) (Search by this author);Zhihao Xu (author) (Search by this author)Terumasa Tadano (author) (Search by this author)
;
;Haoming Zhang (author) (Search by this author);Wei Nong (author) (Search by this author);Masatoshi Hanai (author) (Search by this author);Zeyu Wang (author) (Search by this author);Michimasa Morita (author) (Search by this author);Zhiting Tian (author) (Search by this author);Ming Hu (author) (Search by this author);Xiulin Ruan (author) (Search by this author);Ryo Yoshida (author) (Search by this author);Toyotaro Suzumura (author) (Search by this author);Lucas Lindsay (author) (Search by this author);Alan J. H. McGaughey (author) (Search by this author);Tengfei Luo (author) (Search by this author);Kedar Hippalgaonkar (author) (Search by this author)Junichiro Shiomi (author) (Search by this author)
- Keyword
- Thermal conductivity, Phonon, First-principles calculation
- Date published
- 2026-04-13
- Updated at
- 2026-05-12 08:46:56 +0900
TOAST: Template Oriented Atomic Simulation Toolkit
- Dataset
- Creator
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XU, Yibin (author) (Search by this author)
;
ARAI, Masao (author) (Search by this author)
- Keyword
- CompES-X, toolkit, First-principles calculation, atomic simulation
- Date published
- 2020-11-20
- Updated at
- 2022-10-03 01:26:50 +0900
The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study
- Journal article
- Creator
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;Junichiro Moriyama (author) (Search by this author);Osamu Takakuwa (author) (Search by this author);Masatake Yamaguchi (author) (Search by this author)Yuhei Ogawa (author) (Search by this author)National Institute for Materials Science
;
Kaneaki Tsuzaki (author) (Search by this author)National Institute for Materials Science
- Keyword
- Austenitic alloy, First-principles calculation, Hydrogen, Absorption energy, Occupancy
- Date published
- 2023-11-11
- Updated at
- 2025-11-11 08:30:25 +0900