キーワード: density functional theory
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4 件のレコードが見つかりました。

20250402_Supporting Information for publication.pdf
Nanoscale Origin of Strong Charge Carrier Scattering at Grain Boundaries in Orthorhombic SnSe Semiconductor Thin Films
ジャーナル論文
著者
Xinyi He (author) (この著者で検索)
;
Kenji Matsuo (author) (この著者で検索)
;
Takayoshi Katase (author) (この著者で検索)
ORCID ;
Kota Hanzawa (author) (この著者で検索)
ORCID ;
Hideto Yoshida (author) (この著者で検索)
; ORCID SAMURAI ;
Hidenori Hiramatsu (author) (この著者で検索)
ORCID ; ORCID SAMURAI ;
Toshio Kamiya (author) (この著者で検索)
キーワード
tin selenide, thermoelectric material, epitaxial film, carrier transport, defect, density functional theory
刊行年月日
2025-04-25
更新時刻
2025-05-15 08:38:54 +0900
d2ta08581j.pdf
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
ジャーナル論文
著者
Atsunori Ikezawa (author) (この著者で検索)
Tokyo Institute of Technology
ORCID ;
KOYAMA, Yukinori (author) (この著者で検索)
National Institute for Materials Science Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group
ORCID SAMURAI ;
Tadaaki Nishizawa (author) (この著者で検索)
Tokyo Institute of Technology
;
Hajime Arai (author) (この著者で検索)
Tokyo Institute of Technology
ORCID
キーワード
proton battery, molybdenum trioxide, operando x-ray diffraction, density functional theory
刊行年月日
2023-01-06
更新時刻
2024-01-05 22:11:59 +0900
Supplemental_material_v4.pdf
Computational material screening for electrode materials of BaSi2 solar cells
ジャーナル論文
著者
Tomoaki Yazaki (author) (この著者で検索)
University of Yamanashi a Center for Crystal Science and Technology
;
Keisuke Arimoto (author) (この著者で検索)
;
Junji Yamanaka (author) (この著者で検索)
;
Kosuke O. Hara (author) (この著者で検索)
キーワード
Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
刊行年月日
2026-12-31
更新時刻
2026-03-07 12:30:04 +0900
64_MT-MH2022006.pdf
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
ジャーナル論文
著者
Haruka Yoshikawa (author) (この著者で検索)
National Institute for Materials Science
;
Farid Labib (author) (この著者で検索)
;
Ya Xu (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Ryuji Tamura (author) (この著者で検索)
キーワード
catalyst, approximant crystals, acetylene hydrogenation, density functional theory
刊行年月日
2023-10-01
更新時刻
2024-09-20 12:30:21 +0900