First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon
- Dataset
- Creator
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UDVARHELYI Peter (author) (Search by this author)
https://orcid.org/0000-0002-7073-1664
(unauthenticated)
International Center for Young Scientists, National Institute for Materials Science
- Keyword
- color center, quantum defect, first-principles calculation
- Date published
- Updated at
- 2026-06-23 11:40:32 +0900
Phonon Olympics: Phonon property and lattice thermal conductivity benchmarking from open-source packages
- Journal article
- Creator
-
Alan J. H. McGaughey (author) (Search by this author)
https://orcid.org/0000-0002-0118-6893
(unauthenticated)
;
Lucas Lindsay (author) (Search by this author)
https://orcid.org/0000-0001-9645-7993
(unauthenticated)
;
Hua Bao (author) (Search by this author)
https://orcid.org/0000-0002-3524-2056
(unauthenticated)
;
Tomu Hamakawa (author) (Search by this author)
https://orcid.org/0009-0009-5960-2464
(unauthenticated)
;
Rinkle Juneja (author) (Search by this author)
https://orcid.org/0000-0001-6372-1524
(unauthenticated)
;
Shouhang Li (author) (Search by this author)
https://orcid.org/0000-0001-6287-8394
(unauthenticated)
;
Wu Li (author) (Search by this author)
https://orcid.org/0000-0003-3854-4268
(unauthenticated)
;
;Ryota Masuki (author) (Search by this author)Fanchen Meng (author) (Search by this author)
https://orcid.org/0000-0001-9869-9005
(unauthenticated)
;
;Han Meng (author) (Search by this author)Tribhuwan Pandey (author) (Search by this author)
https://orcid.org/0000-0002-0373-7716
(unauthenticated)
;
Cheng Shao (author) (Search by this author)
https://orcid.org/0000-0002-4382-2608
(unauthenticated)
;
Junichiro Shiomi (author) (Search by this author)
https://orcid.org/0000-0002-3552-4555
(unauthenticated)
;
Terumasa Tadano (author) (Search by this author)
;
Atsushi Togo (author) (Search by this author)
;
Ao Wang (author) (Search by this author)
https://orcid.org/0000-0002-3876-5987
(unauthenticated)
;
Xinyu Zhang (author) (Search by this author)
https://orcid.org/0000-0001-7666-9892
(unauthenticated)
- Keyword
- phonon, first-principles calculation, lattice thermal conductivity
- Date published
- 2025-10-07
- Updated at
- 2025-11-13 12:30:10 +0900
Electronic structure and chemical bonding in semiconducting 3d transition-metal silicides CrSi2, Mn4Si7, and β-FeSi2
- Journal article
- Creator
-
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
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
-
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
第一原理計算を用いた熱伝導・電気伝導予測の前線
- Journal article
- Creator
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只野 央将 (author) (Search by this author)磁性・スピントロニクス材料研究センター/磁性理論グループ, 物質・材料研究機構
- Keyword
- first-principles calculation, phonon-phonon interaction, electron-phonon interaction, antiperovskite
- Date published
- [2024年11月]
- Updated at
- 2024-11-06 16:30:33 +0900
Data-driven analysis of electron relaxation times in PbTe-type thermoelectric materials
- Journal article
- Creator
-
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
Continuous crossover between insulating ferroelectrics and polar metals: Ab initio calculation of structural phase transitions of (, W, Re, Os)
- Journal article
- Creator
-
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
Roles of Carrier Doping, Band Gap, and Electron Relaxation Time in the Boltzmann Transport Calculations of a Semiconductor’s Thermoelectric Properties
- Journal article
- Creator
-
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
Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study
- Journal article
- Creator
-
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
Investigation of group 13 elements as potential candidates for p-type dopants in the narrow-gap thermoelectric semiconductor α-SrSi2
- Journal article
- Creator
-
;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