8 records found.
Numerical atomic basis orbitals from H to Kr
- Journal article
- Creator
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;T. Ozaki (author) (Search by this author)H. Kino (author) (Search by this author)National Institute for Materials Science
- Keyword
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- Date published
- 2004-05-28
- Updated at
- 2024-01-05 22:11:39 +0900
Continuous crossover between insulating ferroelectrics and polar metals: Ab initio calculation of structural phase transitions of (, W, Re, Os)
- Journal article
- Creator
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Ryota Masuki (author) (Search by this author)
https://orcid.org/0000-0002-5407-844X
(unauthenticated)
;
Takuya Nomoto (author) (Search by this author)
https://orcid.org/0000-0002-4333-6773
(unauthenticated)
;
Ryotaro Arita (author) (Search by this author)
https://orcid.org/0000-0001-5725-072X
(unauthenticated)
;
Terumasa Tadano (author) (Search by this author)National Institute for Materials Science
- Keyword
- first-principles calculation, phonons, structural phase transition, polar metal, lattice anharmonicity
- Date published
- 2024-09-03
- Updated at
- 2024-09-09 16:30:30 +0900
Investigation of group 13 elements as potential candidates for p-type dopants in the narrow-gap thermoelectric semiconductor α-SrSi2
- Journal article
- Creator
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;Haruno Kunioka (author) (Search by this author);Daishi Shiojiri (author) (Search by this author);Shinta Takahashi (author) (Search by this author);Kota Hiratsuka (author) (Search by this author);Masato Yamaguchi (author) (Search by this author);Naomi Hirayama (author) (Search by this author);Yoji Imai (author) (Search by this author)Motoharu Imai (author) (Search by this author)National Institute for Materials Science
;
Tsutomu Iida (author) (Search by this author)
- Keyword
- silicide, thermoelectric material, doping, first-principles calculation, melt growth, sintering, SrSi2
- Date published
- 2024-04-25
- Updated at
- 2024-07-17 09:05:42 +0900
Roles of Carrier Doping, Band Gap, and Electron Relaxation Time in the Boltzmann Transport Calculations of a Semiconductor’s Thermoelectric Properties
- Journal article
- Creator
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Yukari Katsura (author) (Search by this author)National Institute for Materials Science
;
;Hidenori Takagi (author) (Search by this author)Kaoru Kimura (author) (Search by this author)
- Keyword
- thermoelectric properties, Boltzmann transport calculation, first-principles calculation
- Date published
- 2018-07-01
- Updated at
- 2024-11-22 16:30:51 +0900
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials
- Journal article
- Creator
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Yukari Katsura (author) (Search by this author)National Institute for Materials Science
;
;Masaya Kumagai (author) (Search by this author);Takushi Kodani (author) (Search by this author);Mitsunori Kaneshige (author) (Search by this author);Yuki Ando (author) (Search by this author)National Institute for Materials Science;Sakiko Gunji (author) (Search by this author);Yoji Imai (author) (Search by this author);Hideyasu Ouchi (author) (Search by this author);Kazuki Tobita (author) (Search by this author);Kaoru Kimura (author) (Search by this author)Koji Tsuda (author) (Search by this author)National Institute for Materials Science
- Keyword
- materials informatics, database, data curation, thermoelectric materials, first-principles calculation, electron relaxation time
- Date published
- 2019-12-31
- Updated at
- 2024-10-10 16:31:01 +0900
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
- Journal article
- Creator
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Shengzhou Li (author) (Search by this author)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
;
Ayako Nakata (author) (Search by this author)National Institute for Materials Science
- Keyword
- Large-scale DFT, gold nanoparticle, supported nanoparticle, statistic analysis, density of states, principal component analysis, first-principles calculation
- Date published
- 2024-06-21
- Updated at
- 2024-08-31 08:30:29 +0900
Crystal structure, stability and Li superionic conductivity of pyrochlore-type solid electrolyte Li2−xLa(1+x)/3Nb2O6F: a first-principles calculation study
- Journal article
- Creator
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Randy Jalem (author) (Search by this author)National Institute for Materials Science
;
Kazunori Takada (author) (Search by this author)National Institute for Materials Science
;
;Hitoshi Onodera (author) (Search by this author)Shuhei Yoshida (author) (Search by this author)
- Keyword
- all solid state batteries, solid electrolytes, first-principles calculation, molecular dynamics simulations
- Date published
- 2024-10-28
- Updated at
- 2025-10-28 08:30:19 +0900
Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi2, Mn4Si7, and β-FeSi2
- Journal article
- Creator
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Motoharu Imai (author) (Search by this author)
;
Masao Arai (author) (Search by this author)
- Keyword
- silicides, semiconductor, first-principles calculation, chemical bonding
- Date published
- 2025-06-01
- Updated at
- 2025-07-07 13:24:13 +0900