7 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
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)
;
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
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)
;
;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
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
- Journal article
- Creator
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;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
Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods
- Journal article
- Creator
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JALEM Randy (author) (Search by this author)Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
;
TATEYAMA Yoshitaka (author) (Search by this author)Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
;
TAKADA Kazunori (author) (Search by this author)Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Solid-State Battery Group, National Institute for Materials Science
;
JANG Seonghoon (author) (Search by this author)Research Center for Energy and Environmental Materials (GREEN)/Battery and Cell Materials Field/Interface Electrochemistry Group, National Institute for Materials Science
- Keyword
- all solid state batteries, solid electrolytes, density functional theory, materials informatics, machine learning, novel materials search
- Date published
- 2023-09-07
- Updated at
- 2024-08-28 08:30:15 +0900
[Research Highlights Vol.69] Direct Growth of Germanene Marks a Major Step for Electronic Device Fabrication
- Magazine
- Collection
- Research Highlights
- Creator
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International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (Search by this author)National Institute for Materials Science
- Keyword
- density functional theory, germanene, graphene, hexagonal boron nitride, Raman spectroscopy, van der Waals materials, Ag(111), silicene
- Date published
- 2021-07-15
- Updated at
- 2023-12-26 21:46:24 +0900
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
- Magazine
- Collection
- Research Highlights
- Creator
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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