Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X = P, As, Sb, Bi)
- Journal article
- Creator
-
;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
Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures
- Dataset
- Creator
-
SAHARA, Ryoji (author) (Search by this author)
- Keyword
- Sommerfeld model, quasi-harmonic vibrational contribution, First-principles calculation, Debye model, titanium alloys
- Date published
- 2020-10-15
- Updated at
- 2024-01-05 22:12:16 +0900
First-principles Calculations of Optical Energy Loss Functions for 30 Compound and 5 Elemental Semiconductors
- Journal article
- Creator
-
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
Control of twin boundary mobility by solute segregation in Mg binary alloys
- Journal article
- Creator
-
Hidetoshi Somekawa (author) (Search by this author)National Institute for Materials Science
;
;Tomohito Tsuru (author) (Search by this author)Kimiyoshi Naito (author) (Search by this author)National Institute for Materials Science
;
Alok Singh (author) (Search by this author)National Institute for Materials Science
- Keyword
- Magnesium alloy, Segregation, Deformation twinning, Damping capacity, First-principles calculation
- Date published
- 2024-05-20
- Updated at
- 2024-08-22 13:58:45 +0900
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
- Journal article
- Creator
-
;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
Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First Principles Calculation
- Journal article
- Creator
-
;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