キーワード: DFT

6 件のレコードが見つかりました。 1件目から6件目まで表示します。

Manuscript_corrections.pdf
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
ジャーナル論文
著者
Alena Vishina (author) (この著者で検索)
Uppsala University a Department of Physics and Astronomy
;
Rebecca Clulow (author) (この著者で検索)
;
Daniel Hedlund (author) (この著者で検索)
;
Vitalii Shtender (author) (この著者で検索)
;
Peter Svedlindh (author) (この著者で検索)
;
Martin Sahlberg (author) (この著者で検索)
;
Olle Eriksson (author) (この著者で検索)
;
Heike C. Herper (author) (この著者で検索)
キーワード
Permanent magnets, magnetic anisotropy, DFT, magnetism, rare-earth-free
刊行年月日
2025-12-31
更新時刻
2025-08-18 16:30:29 +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)
ORCID SAMURAI ;
Naoki Ohashi (author) (この著者で検索)
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

2026-Sinmyo-et-al.pdf
Cold SiO2-rich slabs reaching the CMB revealed by the seifertite phase boundary
ジャーナル論文
著者
Ryosuke Sinmyo (author) (この著者で検索)
;
Saori Kawaguchi-Imada (author) (この著者で検索)
;
Rei Sato (author) (この著者で検索)
;
Keisuke Otsuru (author) (この著者で検索)
;
Kenji Kawai (author) (この著者で検索)
; ORCID SAMURAI ; ORCID SAMURAI ;
Takayuki Ishii (author) (この著者で検索)
;
Shuhou Maitani (author) (この著者で検索)
キーワード
DFT, Seifertite
刊行年月日
2026-05-30
更新時刻
2026-08-31 17:52:18 +0900

Manuscript.docx
Crystallographic and Electronic Structures of Nb:YTaO4 and Tb:YTaO4 Single-Crystal Scintillators
ジャーナル論文
著者
ORCID SAMURAI ;
Encarnación G. Víllora (author) (この著者で検索)
; ORCID SAMURAI ; ORCID SAMURAI ; ORCID SAMURAI
キーワード
Single-crystal structure analysis, DFT, Tb:YTaO4, XPS, Nb:YTaO4
刊行年月日
2025-07-31
更新時刻
2025-08-01 10:06:22 +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

Theoretically designed M diaza 2.2.2 cryptand complexes the role of non-covalent interactions in promoting NLO properties of organic electrides.pdf
Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
ジャーナル論文
著者
Atazaz Ahsin (author) (この著者で検索)
Toyota Central R&D Labs. Inc
;
Aamna Qamar (author) (この著者で検索)
;
Qing Lu (author) (この著者で検索)
Chinese Academy of Sciences Beijing National Laboratory for Molecular Sciences
;
Wensheng Bian (author) (この著者で検索)
Chinese Academy of Sciences Beijing National Laboratory for Molecular Sciences
キーワード
Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
刊行年月日
2024-12-31
更新時刻
2024-06-03 16:30:17 +0900

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