キーワード: First-principles calculations
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5 件のレコードが見つかりました。

ComputMaterSci259(2025)114114.pdf
Valence electron concentration-dependent stability of L1 2 , D023, and D022 ordered phases in high-entropy alloys
ジャーナル論文
著者
Hiroshi Mizuseki (author) (この著者で検索)
;
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kenta Hongo (author) (この著者で検索)
National Institute for Materials Science
ORCID
キーワード
Semi-ordered atomic arrangements, Multicomponent alloys, Multi-principal element alloys, Order–disorder competition, First-principles calculations
刊行年月日
2025-07-23
更新時刻
2025-12-24 16:16:53 +0900
R3_MVG paper_MDR.pdf
Enhancing atomic ordering, magnetic and transport properties of Mn2VGa Heusler alloy thin films toward negatively spin-polarized charge injection
ジャーナル論文
著者
Z.H. Li (author) (この著者で検索)
National Institute for Materials Science Research Center for Magnetic and Spintronic Materials/Nanostructure Analysis Group
;
H. Suto (author) (この著者で検索)
National Institute for Materials Science Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group
ORCID SAMURAI ;
V. Barwal (author) (この著者で検索)
National Institute for Materials Science Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group
;
K. Masuda (author) (この著者で検索)
National Institute for Materials Science Research Center for Magnetic and Spintronic Materials/Spin Theory Group
ORCID SAMURAI ;
T.T. Sasaki (author) (この著者で検索)
National Institute for Materials Science Research Center for Magnetic and Spintronic Materials/Nanostructure Analysis Group
ORCID SAMURAI ;
Z.X. Chen (author) (この著者で検索)
National Institute for Materials Science Research Center for Magnetic and Spintronic Materials
;
H. Tajiri (author) (この著者で検索)
Japan Synchrotron Radiation Research Institute (JASRI)
;
L.S.R. Kumara (author) (この著者で検索)
Japan Synchrotron Radiation Research Institute (JASRI)
;
T. Koganezawa (author) (この著者で検索)
Japan Synchrotron Radiation Research Institute (JASRI)
;
K. Amemiya (author) (この著者で検索)
Institute of Meterials Structure Science, KEK
;
S. Kokado (author) (この著者で検索)
Shizuoka University
;
K. Hono (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Y. Sakuraba (author) (この著者で検索)
National Institute for Materials Science Research Center for Magnetic and Spintronic Materials/Magnetic Functional Device Group
ORCID SAMURAI
キーワード
Heusler alloy, Atomic order, Magnetic properties, Spintronics, First-principles calculations
刊行年月日
2024-06-13
更新時刻
2025-06-24 08:30:47 +0900
ZrO2_Arai_eJSSNT_2025.pdf
Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations
ジャーナル論文
著者
Shungo Arai (author) (この著者で検索)
;
Koji Shimizu (author) (この著者で検索)
;
Anh Khoa Augustin Lu (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Hiroshi Masuda (author) (この著者で検索)
;
Hidehiro Yoshida (author) (この著者で検索)
;
Satoshi Watanabe (author) (この著者で検索)
キーワード
Born effective charges, First-principles calculations, Grain Boundary
刊行年月日
2025-08-23
更新時刻
2026-05-01 15:27:40 +0900
jpsj.93.123704.pdf
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
ジャーナル論文
著者
Takao Tsumuraya (author) (この著者で検索)
ORCID ; ORCID SAMURAI ;
Hitoshi Seo (author) (この著者で検索)
キーワード
First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
刊行年月日
2024-12-15
更新時刻
2024-11-21 16:30:38 +0900
JAP_submit.pdf
Effectiveness of fluorine termination at nitrogen vacancies inside gallium nitride crystals based on first-principles calculations
ジャーナル論文
著者
Yuki Fujishiro (author) (この著者で検索)
ORCID ;
Tomoe Yayama (author) (この著者で検索)
ORCID ; ORCID SAMURAI ; ORCID SAMURAI ;
Fumiko Akagi (author) (この著者で検索)
ORCID
キーワード
Gallium nitride, First-principles calculations, Fluorine termination, Nitrogen vacancies
刊行年月日
2026-02-28
更新時刻
2026-04-03 10:13:47 +0900