18 records found.
Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
- Journal article
- Creator
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;Yuji Hamai (author) (Search by this author)Katsunori Wakabayashi (author) (Search by this author)
https://orcid.org/0000-0002-9147-9939
(unauthenticated)
National Institute for Materials Science
- Keyword
- Wannier function, maximally localized Wannier function, density functional theory, adiabatic transport theory, Berry phase, Zak phase, Wilson loop
- Date published
- 2026-07-15
- Updated at
- 2026-06-16 11:13:40 +0900
Spin State in Au Porphyrins Modulated by Charge Transfer on Au(111)
- Journal article
- Creator
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Donglin Li (author) (Search by this author)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 RepublicBenjamin 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 UniversityHironobu Hayashi (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
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Hiromitsu Maeda (author) (Search by this author)
https://orcid.org/0000-0001-9928-1655
(unauthenticated)
Ritsumeikan University
;
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
;
Shigeki Kawai (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- 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
Computational material screening for electrode materials of BaSi2 solar cells
- Journal article
- Creator
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;Tomoaki Yazaki (author) (Search by this author)a Center for Crystal Science and Technology, University of Yamanashi;Keisuke Arimoto (author) (Search by this author);Junji Yamanaka (author) (Search by this author)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
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
- Journal article
- Creator
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Oscar Custance (author) (Search by this author)
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Manuel González Lastre (author) (Search by this author)
https://orcid.org/0009-0000-2299-6687
(unauthenticated)
;
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)
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Shigeki Kawai (author) (Search by this author)
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M. Verónica Ganduglia-Pirovano (author) (Search by this author)
https://orcid.org/0000-0003-2408-8898
(unauthenticated)
;
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
Systematic C–C Bond Cleavage in Oligomers via Diels–Alder Reaction on Au(111)
- Journal article
- Creator
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;Donglin Li (author) (Search by this author)Tatsuhiko Ohto (author) (Search by this author)
https://orcid.org/0000-0001-8681-3800
(unauthenticated)
Nagoya University
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Tomohiko Nishiuchi (author) (Search by this author)
https://orcid.org/0000-0002-2113-0731
(unauthenticated)
Osaka University
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;Shino Takeuchi (author) (Search by this author)Osaka University;Yuki Nishide (author) (Search by this author)Nagoya UniversityHajime Kimizuka (author) (Search by this author)
https://orcid.org/0000-0002-4610-9760
(unauthenticated)
Nagoya University
;
Takashi Kubo (author) (Search by this author)
https://orcid.org/0000-0001-6809-7396
(unauthenticated)
Osaka University
;
Shigeki Kawai (author) (Search by this author)
- Keyword
- on-surface synthesis, fragmentation, Diels-Alder reaction, scanning tunneling microscopy, density functional theory, oligonomers
- Date published
- 2025-10-14
- Updated at
- 2025-10-21 16:06:44 +0900
Nanoscale Origin of Strong Charge Carrier Scattering at Grain Boundaries in Orthorhombic SnSe Semiconductor Thin Films
- Journal article
- Creator
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;Xinyi He (author) (Search by this author);Kenji Matsuo (author) (Search by this author)Takayoshi Katase (author) (Search by this author)
https://orcid.org/0000-0002-2593-7487
(unauthenticated)
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Kota Hanzawa (author) (Search by this author)
https://orcid.org/0000-0002-0995-9360
(unauthenticated)
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;Hideto Yoshida (author) (Search by this author)Shigenori Ueda (author) (Search by this author)
;
Hidenori Hiramatsu (author) (Search by this author)
https://orcid.org/0000-0002-5664-5831
(unauthenticated)
;
Hideo Hosono (author) (Search by this author)
;
Toshio Kamiya (author) (Search by this author)
- Keyword
- tin selenide, thermoelectric material, epitaxial film, carrier transport, defect, density functional theory
- Date published
- 2025-04-25
- Updated at
- 2025-05-15 08:38:54 +0900
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
- Journal article
- Creator
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;Shamim Sk (author) (Search by this author)Naoki Sato (author) (Search by this author)
;
Takao Mori (author) (Search by this author)
- Keyword
- Thermoelectric properties, density functional theory, electronic structure, electron and hole pockets, semi-classical Boltzmann theory, power factor
- Date published
- 2025-03-31
- Updated at
- 2026-02-18 12:30:04 +0900
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
- Journal article
- Creator
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Arkapol Saengdeejing (author) (Search by this author)National Institute for Materials Science
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Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
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Yoshiaki Toda (author) (Search by this author)National Institute for Materials Science
- Keyword
- CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni
- Date published
- 2024-12-31
- Updated at
- 2024-12-05 12:47:48 +0900
Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
- Journal article
- Creator
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Oscar Custance (author) (Search by this author)
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;Emiliano Ventura-Macias (author) (Search by this author);Oleksandr Stetsovych (author) (Search by this author)Carlos Romero-Muñiz (author) (Search by this author)
https://orcid.org/0000-0001-6902-1553
(unauthenticated)
;
Tomoko K. Shimizu (author) (Search by this author)
https://orcid.org/0000-0002-1301-0406
(unauthenticated)
;
Pablo Pou (author) (Search by this author)
https://orcid.org/0000-0002-5854-8218
(unauthenticated)
;
Masayuki Abe (author) (Search by this author)
https://orcid.org/0000-0001-5619-3911
(unauthenticated)
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Hironobu Hayashi (author) (Search by this author)
;
Tadakatsu Ohkubo (author) (Search by this author)
;
Shigeki Kawai (author) (Search by this author)
;
Ruben Perez (author) (Search by this author)
https://orcid.org/0000-0001-5896-541X
(unauthenticated)
- Keyword
- CO2 islands, 1,4-phenylene diisocyanide, chirality, metal organic chains, atomic force microscopy, scanning tunneling microscopy, density functional theory
- Date published
- 2024-10-01
- Updated at
- 2025-09-17 08:30:31 +0900
Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory
- Journal article
- Creator
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;Takuma Sato (author) (Search by this author);Jean-Marie Mouesca (author) (Search by this author);Anne-Laure Barra (author) (Search by this author);Didier Gourier (author) (Search by this author)Motoharu Imai (author) (Search by this author)National Institute for Materials Science
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;Takashi Suemasu (author) (Search by this author)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