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;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
Structure and Defect Identification at Self-Assembled Islands of CO2 Using Scanning Probe Microscopy
- Journal article
- Creator
-
Oscar Custance (author) (Search by this author)
;
;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)
;
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
Nanoscale Origin of Strong Charge Carrier Scattering at Grain Boundaries in Orthorhombic SnSe Semiconductor Thin Films
- Journal article
- Creator
-
;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)
;
Kota Hanzawa (author) (Search by this author)
https://orcid.org/0000-0002-0995-9360
(unauthenticated)
;
;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
Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
- Journal article
- Creator
-
;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
-
Donglin Li (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
;
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
;
;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,
;
;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
;
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
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
- Journal article
- Creator
-
Arkapol Saengdeejing (author) (Search by this author)National Institute for Materials Science
;
Ryoji Sahara (author) (Search by this author)National Institute for Materials Science
;
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
On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives
- Journal article
- Creator
-
Kewei Sun (author) (Search by this author)International Center for Young Scientists, National Institute for Materials Science
;
;Lauri Kurki (author) (Search by this author)Department of Applied Physics, Aalto University;Orlando J. Silveira (author) (Search by this author)Department of Applied Physics, Aalto University;Tomohiko Nishiuchi (author) (Search by this author)Department of Chemistry, Graduate School of Science, Osaka University;Takashi Kubo (author) (Search by this author)Department of Chemistry, Graduate School of Science, Osaka University;Adam S. Foster (author) (Search by this author)Department of Applied Physics, Aalto UniversityShigeki Kawai (author) (Search by this author)Center for Basic Research on Materials, National Institute for Materials Science
- Keyword
- on-surface synthesis, sila-cyclic rings, scanning tunneling microscopy/spectroscopy, density functional theory, nanoribbon structures
- Date published
- 2024-04-24
- Updated at
- 2024-04-25 16:30:15 +0900
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
- Journal article
- Creator
-
;Haruka Yoshikawa (author) (Search by this author)National Institute for Materials Science;Farid Labib (author) (Search by this author)Ya Xu (author) (Search by this author)National Institute for Materials Science
;
Ryuji Tamura (author) (Search by this author)
- Keyword
- catalyst, approximant crystals, acetylene hydrogenation, density functional theory
- Date published
- 2023-10-01
- Updated at
- 2024-09-20 12:30:21 +0900
Thermoelectric properties of marcasite-type compounds MSb2 (M = Ta, Nb): a combined experimental and computational study
- Journal article
- Creator
-
;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
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
- Magazine
- Collection
- Research Highlights
- Creator
-
International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (Search by this author)National Institute for Materials Science
- Keyword
- artificial intelligence, organic molecules, molecule design, density functional theory, photofunctional molecules
- Date published
- 2018-12-20
- Updated at
- 2023-12-25 00:30:22 +0900