Understanding the interplay of defects, oxygen, and strain in 2D materials for next-generation optoelectronics
- Journal article
- Creator
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;Keerthana S Kumar (author) (Search by this author);Ajit Kumar Dash (author) (Search by this author);Hasna Sabreen H (author) (Search by this author);Manvi Verma (author) (Search by this author);Vivek Kumar (author) (Search by this author)Kenji Watanabe (author) (Search by this author)National Institute for Materials Science
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Takashi Taniguchi (author) (Search by this author)National Institute for Materials Science
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;Gopalakrishnan Sai Gautam (author) (Search by this author)Akshay Singh (author) (Search by this author) - Keyword
- MoS2, strain, defects, 2D materials, optical spectroscopy, DFT, oxygen
- Date published
- 2024-10-01
- Updated at
- 2025-08-30 08:30:17 +0900
Unveiling dendrite-suppressing potential of alkali metal-based alloys in lithium metal batteries
- Journal article
- Creator
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;Kuan-Yu Lin (author) (Search by this author);Rui-Tong Kuo (author) (Search by this author)Tsuyoshi Miyazaki (author) (Search by this author)National Institute for Materials Science
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;Bing Joe Hwang (author) (Search by this author)Jyh-Chiang Jiang (author) (Search by this author)
- Keyword
- Li metal battery, DFT, solid electrolyte interface, MD
- Date published
- 2024-04-13
- Updated at
- 2024-08-20 10:48:14 +0900
Numerical atomic basis orbitals from H to Kr
- Journal article
- Creator
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;T. Ozaki (author) (Search by this author)H. Kino (author) (Search by this author)National Institute for Materials Science
- Keyword
- OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks
- Date published
- 2004-05-28
- Updated at
- 2024-01-05 22:11:39 +0900
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ’gap’ magnets
- Journal article
- Creator
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;Alena Vishina (author) (Search by this author)a Department of Physics and Astronomy, Uppsala University;Rebecca Clulow (author) (Search by this author);Daniel Hedlund (author) (Search by this author);Vitalii Shtender (author) (Search by this author);Peter Svedlindh (author) (Search by this author);Martin Sahlberg (author) (Search by this author);Olle Eriksson (author) (Search by this author)Heike C. Herper (author) (Search by this author)
- Keyword
- Permanent magnets, magnetic anisotropy, DFT, magnetism, rare-earth-free
- Date published
- 2025-12-31
- Updated at
- 2025-08-18 16:30:29 +0900
Cold SiO2-rich slabs reaching the CMB revealed by the seifertite phase boundary
- Journal article
- Creator
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;Ryosuke Sinmyo (author) (Search by this author);Saori Kawaguchi-Imada (author) (Search by this author);Rei Sato (author) (Search by this author);Keisuke Otsuru (author) (Search by this author);Kenji Kawai (author) (Search by this author)Hiroshi Sakuma (author) (Search by this author)
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Shigeru Suehara (author) (Search by this author)
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;Takayuki Ishii (author) (Search by this author)Shuhou Maitani (author) (Search by this author) - Keyword
- DFT, Seifertite
- Date published
- 2026-05-30
- Updated at
- 2026-08-31 17:52:18 +0900
Crystallographic and Electronic Structures of Nb:YTaO4 and Tb:YTaO4 Single-Crystal Scintillators
- Journal article
- Creator
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Yueshen Zhou (author) (Search by this author)
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;Encarnación G. Víllora (author) (Search by this author)Ryoji Sahara (author) (Search by this author)
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Arkapol Saengdeejing (author) (Search by this author)
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Kiyoshi Shimamura (author) (Search by this author)
- Keyword
- Single-crystal structure analysis, DFT, Tb:YTaO4, XPS, Nb:YTaO4
- Date published
- 2025-07-31
- Updated at
- 2025-08-01 10:06:22 +0900
Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations
- Journal article
- Creator
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;Kota Hasegawa (author) (Search by this author)Takao Shimizu (author) (Search by this author)National Institute for Materials Science
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Naoki Ohashi (author) (Search by this author)National Institute for Materials Science
- Keyword
- AlN, DFT, Strain, Stress, Ferrorlrctricity
- Date published
- 2022-07-01
- Updated at
- 2025-04-14 16:30:59 +0900
High-Throughput Computational Screening of Two-Dimensional Semiconductors
- Journal article
- Creator
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;Vei Wang (author) (Search by this author)Xi’an University of Technology;Gang Tang (author) (Search by this author)Beijing Institute of Technology;Ya-Chao Liu (author) (Search by this author)Xi’an University of Technology;Ren-Tao Wang (author) (Search by this author)Xi’an University of Technology;Hiroshi Mizuseki (author) (Search by this author)Korea Institute of Science and Technology;Yoshiyuki Kawazoe (author) (Search by this author)New Industry Creation Hatchery Center, Tohoku University, Sendai 980–8579, Japan;Jun Nara (author) (Search by this author)International Center for Materials Nanoarchitectonics/Nano-Theory Field/First-Principles Simulation Group, National Institute for Materials ScienceWen Tong Geng (author) (Search by this author)Hainan University
- Keyword
- DFT, 2D Materials
- Date published
- 2022-12-22
- Updated at
- 2023-12-25 15:17:40 +0900