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Research Highlights(1)
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First-principles calculations (11)
Density Functional Theory (2)
Large-scale DFT (2)
Aluminum alloys (1)
Al–Zn–Mg alloys (1)
Atomic order (1)
Au4Al-type structure (1)
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密度汎関数理論または電子構造 (1)
キーワード: First-principles calculations
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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
)
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)
Tomoaki Kaneko
;
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
Yui Fujihara
;
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
Hiroaki Kobayashi
;
Keitaro Sodeyama
(author) (
この著者で検索
)
https://orcid.org/0000-0002-9228-0729
National Institute for Materials Science (NIMS) Research and Services Division of Materials Data and Integrated System (MaDIS)
NIMS Researchers Directory SAMURAI
Keitaro Sodeyama
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
キーワード
First-principles calculations
(11)
Density Functional Theory
(2)
Large-scale DFT
(2)
Aluminum alloys
(1)
Al–Zn–Mg alloys
(1)
Atomic order
(1)
Au4Al-type structure
(1)
Born effective charges
(1)
Cathode
(1)
Classical force fields
(1)
Computational Materials Science
(1)
Defects
(1)
Fluorine termination
(1)
GaN
(1)
Gallium nitride
(1)
Grain Boundary
(1)
Heusler alloy
(1)
Hydrogen embrittlement
(1)
Linear-scaling method or O(N) method
(1)
Magnetic properties
(1)
Mg-battery
(1)
Molecular Conductors
(1)
Molecular Dynamics Simulations
(1)
Molecular dynamics simulations
(1)
Multi-component glass
(1)
Multi-principal element alloys
(1)
Multiband metallicity
(1)
Multicomponent alloys
(1)
Nitrogen vacancies
(1)
Noncentrosymmetric materials
(1)
Order–disorder competition
(1)
Oxygen-stabilized alloys
(1)
Semi-ordered atomic arrangements
(1)
Spinel Surface
(1)
Spintronics
(1)
Strongly Correlated Systems
(1)
Surface reconstruction
(1)
Synchrotron X-ray diffraction
(1)
Ti3RhSiO and Ti3IrSiO
(1)
Vacancy
(1)
X-ray tomography
(1)
RDEメタデータ定義
RDE送り状
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1
2
>
絞り込み
コレクション
Research Highlights(1)
資源タイプ
ジャーナル論文(10)
雑誌(1)
キーワード
First-principles calculations (11)
Density Functional Theory (2)
Large-scale DFT (2)
Aluminum alloys (1)
Al–Zn–Mg alloys (1)
Atomic order (1)
Au4Al-type structure (1)
Born effective charges (1)
Cathode (1)
Classical force fields (1)
(more)
ライセンス
Creative Commons BY Attribution 4.0 International (5)
In Copyright (4)
Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International (2)
ファイル種別
application/pdf (10)
application/vnd.openxmlformats-officedocument.wordprocessingml.document (1)
計算手法
密度汎関数理論または電子構造 (1)