キーワード: DFT
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7 件のレコードが見つかりました。

3uHsAE-2410.20076v1.pdf
Quasi-One-Dimensional Spin Dynamics in a Molecular Spin Liquid System
ジャーナル論文
著者
Yugo Oshima (author) (この著者で検索)
ORCID ;
Yasuyuki Ishii (author) (この著者で検索)
ORCID ;
Francis L. Pratt (author) (この著者で検索)
ORCID ;
Isao Watanabe (author) (この著者で検索)
ORCID ;
Hitoshi Seo (author) (この著者で検索)
ORCID ;
Takao Tsumuraya (author) (この著者で検索)
ORCID ; ORCID SAMURAI ;
Reizo Kato (author) (この著者で検索)
ORCID
キーワード
Molecular Triangular Lattice System, 1D spin liquid, electron spin resonance, muon-spin relaxation measurements, DFT, extended Hubbard model
刊行年月日
2024-12-03
更新時刻
2024-12-06 17:17:56 +0900
Physical Review B 69 (2004) 195113.pdf
Numerical atomic basis orbitals from H to Kr
ジャーナル論文
著者
T. Ozaki (author) (この著者で検索)
;
H. Kino (author) (この著者で検索)
National Institute for Materials Science
ORCID
キーワード
OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
刊行年月日
2004-05-28
更新時刻
2024-01-05 22:11:39 +0900
Manuscript.docx
Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal batteries
ジャーナル論文
著者
Kuan-Yu Lin (author) (この著者で検索)
;
Rui-Tong Kuo (author) (この著者で検索)
;
Tsuyoshi Miyazaki (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Bing Joe Hwang (author) (この著者で検索)
;
Jyh-Chiang Jiang (author) (この著者で検索)
キーワード
Li metal battery, DFT, solid electrolyte interface, MD
刊行年月日
2024-04-13
更新時刻
2024-08-20 10:48:14 +0900
HasegawaK_JCSJ2022.pdf
Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations
ジャーナル論文
著者
Kota Hasegawa (author) (この著者で検索)
;
Takao Shimizu (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI ;
Naoki Ohashi (author) (この著者で検索)
National Institute for Materials Science
ORCID SAMURAI
キーワード
AlN, DFT, Strain, Stress, Ferrorlrctricity
刊行年月日
2022-07-01
更新時刻
2025-04-14 16:30:59 +0900
Engineering the electronic properties of MoTe2 via defect control.pdf
Engineering the electronic properties of MoTe2 via defect control
ジャーナル論文
著者
Celal Yelgel (author) (この著者で検索)
;
Övgü C. Yelgel (author) (この著者で検索)
The Computational Modelling Laboratory, Recep Tayyip Erdogan University,
キーワード
Transition metal dichalcogenides, DFT, MoTe2, defect control, electronic properties
刊行年月日
2024-12-31
更新時刻
2025-07-16 16:14:08 +0900
2D_semiconductors_2022_07_23_SizeReduced.pdf
High-Throughput Computational Screening of Two-Dimensional Semiconductors
ジャーナル論文
著者
Vei Wang (author) (この著者で検索)
Xi’an University of Technology
;
Gang Tang (author) (この著者で検索)
Beijing Institute of Technology
;
Ya-Chao Liu (author) (この著者で検索)
Xi’an University of Technology
;
Ren-Tao Wang (author) (この著者で検索)
Xi’an University of Technology
;
Hiroshi Mizuseki (author) (この著者で検索)
Korea Institute of Science and Technology
;
Yoshiyuki Kawazoe (author) (この著者で検索)
New Industry Creation Hatchery Center, Tohoku University, Sendai 980–8579, Japan
;
Jun Nara (author) (この著者で検索)
National Institute for Materials Science International Center for Materials Nanoarchitectonics/Nano-Theory Field/First-Principles Simulation Group
;
Wen Tong Geng (author) (この著者で検索)
Hainan University
キーワード
DFT, 2D Materials
刊行年月日
2022-12-22
更新時刻
2023-12-25 15:17:40 +0900
データセット
Hydrogen Equation of State with SCAN-VV10
データセット
著者
Cesare Cozza (author) (この著者で検索)
University of Zurich Department of Astrophysics
;
Kousuke Nakano (author) (この著者で検索)
National Institute for Materials Science (NIMS) Center for Basic Research on Materials
ORCID SAMURAI ;
Saburo Howard (author) (この著者で検索)
University of Zurich Department of Astrophysics
;
Hao Xie (author) (この著者で検索)
University of Zurich Department of Astrophysics
;
Ravit Helled (author) (この著者で検索)
University of Zurich Department of Astrophysics
;
Guglielmo Mazzola (author) (この著者で検索)
University of Zurich Department of Astrophysics
キーワード
Hydrogen, Equation of State, DFT, SCAN-VV10
刊行年月日
更新時刻
2026-01-20 08:34:18 +0900