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Keyword: density functional theory

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6 records found. Displaying records 1 to 6.

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Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory

Journal article
Creator: Takuma Sato (author) (Search by this author)

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Jean-Marie Mouesca (author) (Search by this author)

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Anne-Laure Barra (author) (Search by this author)

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Didier Gourier (author) (Search by this author)

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Motoharu Imai (author) (Search by this author)

https://orcid.org/0000-0002-5848-113X

National Institute for Materials Science

NIMS Researchers Directory SAMURAI

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Takashi Suemasu (author) (Search by this author)

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Serge Gambarelli (author) (Search by this author)
Keyword: silicide, semiconductor, point defects, electron paramagnetic resonance, density functional theory
Date published: 2024-07-29
Updated at: 2024-08-26 12:30:40 +0900

Near-surface defects break symmetry in water adsorption on CeO2−x(111)

Journal article
Creator: Oscar Custance (author) (Search by this author)

https://orcid.org/0000-0001-7931-603X

NIMS Researchers Directory SAMURAI

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Manuel González Lastre (author) (Search by this author)

https://orcid.org/0009-0000-2299-6687 (unauthenticated)

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Kyungmin Kim (author) (Search by this author)

https://orcid.org/0000-0002-3147-5100 (unauthenticated)

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Estefanía Fernández-Villanueva (author) (Search by this author)

https://orcid.org/0000-0002-9419-0786 (unauthenticated)

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Pablo Pou (author) (Search by this author)

https://orcid.org/0000-0002-5854-8218 (unauthenticated)

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Masayuki Abe (author) (Search by this author)

https://orcid.org/0000-0001-5619-3911 (unauthenticated)

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Hossein Sepehri-Amin (author) (Search by this author)

https://orcid.org/0000-0002-7856-7897

NIMS Researchers Directory SAMURAI

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Shigeki Kawai (author) (Search by this author)

https://orcid.org/0000-0003-2128-0120

NIMS Researchers Directory SAMURAI

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M. Verónica Ganduglia-Pirovano (author) (Search by this author)

https://orcid.org/0000-0003-2408-8898 (unauthenticated)

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Ruben Perez (author) (Search by this author)

https://orcid.org/0000-0001-5896-541X (unauthenticated)
Keyword: scanning probe microscopy, cerium dioxide, water, surface, thin films, density functional theory
Date published: 2026-01-23
Updated at: 2026-02-08 08:30:20 +0900

Computational material screening for electrode materials of BaSi2 solar cells

Journal article
Creator: Tomoaki Yazaki (author) (Search by this author)

a Center for Crystal Science and Technology, University of Yamanashi

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Keisuke Arimoto (author) (Search by this author)

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Junji Yamanaka (author) (Search by this author)

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Kosuke O. Hara (author) (Search by this author)
Keyword: Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
Date published: 2026-12-31
Updated at: 2026-03-07 12:30:04 +0900

Spin State in Au Porphyrins Modulated by Charge Transfer on Au(111)

Journal article
Creator: Donglin Li (author) (Search by this author)

https://orcid.org/0009-0001-6866-8715

Center for Basic Research on Materials, National Institute for Materials Science

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Manish Kumar (author) (Search by this author)

https://orcid.org/0009-0005-7813-5209 (unauthenticated)

Institute of Physics, Academy of Sciences of the Czech Republic

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Oleksandr Stetsovych (author) (Search by this author)

Institute of Physics, Academy of Sciences of the Czech Republic

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Benjamin Lowe (author) (Search by this author)

https://orcid.org/0000-0002-5157-7737 (unauthenticated)

Institute of Physics, Academy of Sciences of the Czech Republic,

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Rima Sengupta (author) (Search by this author)

Ritsumeikan University

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Hironobu Hayashi (author) (Search by this author)

https://orcid.org/0000-0002-7872-3052

Center for Basic Research on Materials, National Institute for Materials Science

NIMS Researchers Directory SAMURAI

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Hiromitsu Maeda (author) (Search by this author)

https://orcid.org/0000-0001-9928-1655 (unauthenticated)

Ritsumeikan University

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Pavel Jelínek (author) (Search by this author)

https://orcid.org/0000-0002-5645-8542 (unauthenticated)

Institute of Physics, Academy of Sciences of the Czech Republic

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Shigeki Kawai (author) (Search by this author)

https://orcid.org/0000-0003-2128-0120

Center for Basic Research on Materials, National Institute for Materials Science

NIMS Researchers Directory SAMURAI
Keyword: scanning tunneling microscopy, noncontact atomic force microscopy, single-molecule spintronics, Au porphrins, spin-state modulation, molecule magnets, density functional theory
Date published: 2026-04-08
Updated at: 2026-04-09 15:00:14 +0900