4 records found.
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
- Journal article
- Creator
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;Atsushi Tanaka (author) (Search by this author);Atsuki Saito (author) (Search by this author);Takashi Murata (author) (Search by this author)Ayako Nakata (author) (Search by this author)National Institute for Materials Science
;
Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
- Keyword
- Multi-component glass, First-principles calculations, Large-scale DFT, Classical force fields, Molecular dynamics simulations
- Date published
- 2023-11-25
- Updated at
- 2024-03-05 16:30:21 +0900
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
- Journal article
- Creator
-
Tomoaki Kaneko (author) (Search by this author)
https://orcid.org/0000-0002-5296-7403
(unauthenticated)
Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)
;
Yui Fujihara (author) (Search by this author)
https://orcid.org/0000-0002-4842-5740
(unauthenticated)
Institute of Multidisciplinary Research for Advanced Materials, Tohoku university
;
Hiroaki Kobayashi (author) (Search by this author)
https://orcid.org/0000-0001-6705-9515
(unauthenticated)
Institute of Multidisciplinary Research for Advanced Materials, Tohoku university
;
Keitaro Sodeyama (author) (Search by this author)Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)
- Keyword
- Mg-battery, Cathode, Spinel Surface, Surface reconstruction, First-principles calculations
- Date published
- 2022-12-17
- Updated at
- 2024-01-05 22:13:50 +0900
Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations
- Journal article
- Creator
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;Shungo Arai (author) (Search by this author);Koji Shimizu (author) (Search by this author)Anh Khoa Augustin Lu (author) (Search by this author)National Institute for Materials Science
;
;Hiroshi Masuda (author) (Search by this author);Hidehiro Yoshida (author) (Search by this author)Satoshi Watanabe (author) (Search by this author)
- Keyword
- Born effective charges, First-principles calculations, Grain Boundary
- Date published
- 2025-08-23
- Updated at
- 2026-05-01 15:27:40 +0900
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
- Journal article
- Creator
-
Takao Tsumuraya (author) (Search by this author)
https://orcid.org/0000-0001-9063-9278
(unauthenticated)
;
Tsuyoshi Miyazaki (author) (Search by this author)
;
Hitoshi Seo (author) (Search by this author)
- Keyword
- First-principles calculations, Density Functional Theory, Molecular Conductors, Strongly Correlated Systems
- Date published
- 2024-12-15
- Updated at
- 2024-11-21 16:30:38 +0900