Keyword: First-principles calculations
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2 records found.

1-s2.0-S0169433222035930-main.pdf
First-principles study of the reconstruction of MgM2O4 (M = Mn, Fe, Co) spinel surface
Journal article
Creator
Tomoaki Kaneko (author) (Search by this author)
Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)
ORCID ;
Yui Fujihara (author) (Search by this author)
Institute of Multidisciplinary Research for Advanced Materials, Tohoku university
ORCID ;
Hiroaki Kobayashi (author) (Search by this author)
Institute of Multidisciplinary Research for Advanced Materials, Tohoku university
ORCID ;
Keitaro Sodeyama (author) (Search by this author)
Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS)
ORCID SAMURAI
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
jpsj.93.123704.pdf
Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation
Journal article
Creator
Takao Tsumuraya (author) (Search by this author)
ORCID ; ORCID SAMURAI ;
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