Keyword: DFT

3 records found. Displaying records 1 to 3.

2024A00771G_accepted_manuscript.pdf
Understanding the interplay of defects, oxygen, and strain in 2D materials for next-generation optoelectronics
Journal article
Creator
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)
ORCID SAMURAI ;
Takashi Taniguchi (author) (Search by this author)
ORCID SAMURAI ;
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

PhysRevB.109.195417.pdf
Element-selective structural visualization for the oxygen-induced surface of Nb⁡(110)
Journal article
Creator
Yuuki Yasui (author) (Search by this author)
;
Katsuyuki Matsunaga (author) (Search by this author)
;
Keisuke Sagisaka (author) (Search by this author)
ORCID SAMURAI ;
Yoshiaki Sugimoto (author) (Search by this author)
Keyword
Nb(110), AFM, STM, DFT
Date published
2024-05-08
Updated at
2024-05-29 08:30:07 +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
Journal article
Creator
Atazaz Ahsin (author) (Search by this author)
Toyota Central R&D Labs. Inc
;
Aamna Qamar (author) (Search by this author)
;
Qing Lu (author) (Search by this author)
Beijing National Laboratory for Molecular Sciences, Chinese Academy of Sciences
;
Wensheng Bian (author) (Search by this author)
Beijing National Laboratory for Molecular Sciences, Chinese Academy of Sciences
Keyword
Electrides, Excess electrons, Optoelectronic, Molecular dynamics, DFT
Date published
2024-12-31
Updated at
2024-06-03 16:30:17 +0900

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