7 件のレコードが見つかりました。
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
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;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
;
Tsuyoshi Miyazaki (author) (この著者で検索)National Institute for Materials Science
- 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
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
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Yuki Fujishiro (author) (この著者で検索)
https://orcid.org/0009-0006-7436-2911
(unauthenticated)
;
Tomoe Yayama (author) (この著者で検索)
https://orcid.org/0000-0002-5708-8723
(unauthenticated)
;
Takahiro Nagata (author) (この著者で検索)
;
Toyohiro Chikyow (author) (この著者で検索)
;
Fumiko Akagi (author) (この著者で検索)
https://orcid.org/0000-0003-4934-8465
(unauthenticated)
- 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
Valence electron concentration-dependent stability of L1, D023, and D022 ordered phases in high-entropy alloys
- ジャーナル論文
- 著者
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;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
;
Kenta Hongo (author) (この著者で検索)
https://orcid.org/0000-0002-2580-0907
(unauthenticated)
National Institute for Materials Science
- 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
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
- ジャーナル論文
- 著者
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Tomoaki Kaneko (author) (この著者で検索)
https://orcid.org/0000-0002-5296-7403
(unauthenticated)
National Institute for Materials Science (NIMS) Research and Services Division of Materials Data and Integrated System (MaDIS)
;
Yui Fujihara (author) (この著者で検索)
https://orcid.org/0000-0002-4842-5740
(unauthenticated)
Tohoku university Institute of Multidisciplinary Research for Advanced Materials
;
Hiroaki Kobayashi (author) (この著者で検索)
https://orcid.org/0000-0001-6705-9515
(unauthenticated)
Tohoku university Institute of Multidisciplinary Research for Advanced Materials
;
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)
- 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
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
- ジャーナル論文
- 著者
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Takao Tsumuraya (author) (この著者で検索)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (この著者で検索)
;
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
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
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;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 GroupH. 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
;
;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 GroupK. Masuda (author) (この著者で検索)National Institute for Materials Science Research Center for Magnetic and Spintronic Materials/Spin Theory Group
;
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
;
;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 UniversityK. Hono (author) (この著者で検索)National Institute for Materials Science
;
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
- 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
[Research Highlights Vol.21] Supercomputing in materials science: First-principles simulations of large molecules
- 雑誌
- コレクション
- Research Highlights
- 著者
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International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)National Institute for Materials Science
- キーワード
- Density Functional Theory, First-principles calculations, Molecular Dynamics Simulations, Linear-scaling method or O(N) method, Computational Materials Science
- 刊行年月日
- 2015-03-27
- 更新時刻
- 2023-12-25 00:30:18 +0900