キーワード: First-principles calculations
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6 件のレコードが見つかりました。 1件目から6件目まで表示します。

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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
1-s2.0-S0022309323005793-main.pdf
Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields
ジャーナル論文
著者
Atsushi Tanaka (author) (この著者で検索)
;
Atsuki Saito (author) (この著者で検索)
;
Takashi Murata (author) (この著者で検索)
;
Ayako Nakata (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Tsuyoshi Miyazaki (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
刊行年月日
2023-11-25
更新時刻
2024-03-05 16:30:21 +0900
1-s2.0-S0169433222035930-main.pdf
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
ジャーナル論文
著者
Tomoaki Kaneko (author) (この著者で検索)
National Institute for Materials Science (NIMS) Research and Services Division of Materials Data and Integrated System (MaDIS)
ORCID ;
Yui Fujihara (author) (この著者で検索)
Tohoku university Institute of Multidisciplinary Research for Advanced Materials
ORCID ;
Hiroaki Kobayashi (author) (この著者で検索)
Tohoku university Institute of Multidisciplinary Research for Advanced Materials
ORCID ;
Keitaro Sodeyama (author) (この著者で検索)
National Institute for Materials Science (NIMS) Research and Services Division of Materials Data and Integrated System (MaDIS)
ORCID SAMURAI
キーワード
Mg-battery, Cathode, Spinel Surface, Surface reconstruction, First-principles calculations
刊行年月日
2022-12-17
更新時刻
2024-01-05 22:13:50 +0900
APL26-AR-ICNS2026-02280.pdf
Stable structures of (VGaVN) n defects in bulk GaN
ジャーナル論文
著者
Hiroyuki Ishihara (author) (この著者で検索)
ORCID ;
Masato Oda (author) (この著者で検索)
ORCID ; ORCID SAMURAI
キーワード
GaN, First-principles calculations, Large-scale DFT, Vacancy, Defects
刊行年月日
2026-08-24
更新時刻
2026-08-26 10:56:41 +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
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