キーワード: first-principles calculations
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4 件のレコードが見つかりました。

manuscript_LZON_rev1_clean.pdf
First‐Principles Study on the Interfacial Cathode‐Contact Stability and Li Diffusivity of N‐Doped Li 6 Zr 2 O 7 for All‐Solid‐State Li‐Ion Batteries
ジャーナル論文
著者
ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI ;
Tetsuya Yamada (author) (この著者で検索)
;
Katsuya Teshima (author) (この著者で検索)
キーワード
all solid state batteries, lithium ion conductors, solid electrolytes, cathode coatings, first-principles calculations, molecular dynamics simulations, machine learning interatomic potentials, solid hetero-interface modeling
刊行年月日
2025-10-01
更新時刻
2025-12-19 08:30:58 +0900
I-56_a11_6131130.pdf
All-electron GW calculation of the electronic structure in light-element-doped TiO2
プレゼンテーション
著者
Ryoji Sahara (author) (この著者で検索)
National Institute for Materials Science Research Center for Structural Materials/Materials Evaluation Field/Computational Structural Materials Group
ORCID SAMURAI ;
Takashi Ishikawa (author) (この著者で検索)
Tohoku University
;
Kaoru Ohno (author) (この著者で検索)
Yokohama National University
;
Kyosuke Ueda (author) (この著者で検索)
Tohoku University
;
Takayuki Narushima (author) (この著者で検索)
Tohoku University
キーワード
All-electron GW calculation, C/N doped anatase TiO2, band gap narrowing, first-principles calculations
刊行年月日
更新時刻
2025-12-10 16:30:22 +0900
BX14710-accepted-version.pdf
C a 2 CuW O 6 : A triclinically distorted double perovskite with low-dimensional magnetic behavior
ジャーナル論文
著者
Xuan Liang (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Kazunari Yamaura (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Alexander A. Tsirlin (author) (この著者で検索)
;
Alexei A. Belik (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
double perovskites, magnetic properties, synchrotron diffraction, low-dimensional magnetism, first-principles calculations
刊行年月日
2025-03-24
更新時刻
2025-11-08 08:30:15 +0900
s44306-024-00020-9.pdf
Multiferroic kinks and spin-flop transition in Ni2InSbO6 from first principles
ジャーナル論文
著者
Ryota Ono (author) (この著者で検索)
National Institute for Materials Science
;
Igor Solovyev (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Sergey Artyukhin (author) (この著者で検索)
キーワード
multiferroics, magnetoelectric effect, first-principles calculations, spin model
刊行年月日
2024-06-03
更新時刻
2024-08-26 16:30:26 +0900