First-principles study on elementary processes of electron scattering by surfaces and their applications
| Project/Area Number |
16K05483
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Tokyo University of Science |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
鈴木 康光 東京理科大学, 理学部第一部物理学科, 講師 (50756301)
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| Project Period (FY) |
2016-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2017: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Keywords | 電子散乱 / 交換相関項 / 時間依存密度汎関数理論 / レーザー刺激電界蒸発 / 多成分密度汎関数理論 / 多体摂動理論 / エキシトン / 二成分密度汎関数理論 / 時間依存密度汎関数法 / 表面陽電子状態 / 二次電子放出 / 二成分密度汎関数法 / レーザー刺激電界放射 / レーザー刺激電界放出 / 2次電子放出 / 第一原理計算 / 励起電子状態 / ナノ物理 |
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| Outline of Final Research Achievements |
We elucidated the elementary processes of various physical phenomena related to surface-excited electron scattering by using time-dependent density functional theory (TDDFT) simulations, and determined the exchange-correlation term under limited conditions. Specifically, the primary-electron transmittance and secondary-electron emission spectra of graphene and bilayer graphene were determined. The electron emission characteristics from a carbon nanotube under femtosecond laser irradiation and the thermal effect on atom evaporation from a Si surface were investigated. The correlated dynamics of a positron and a LiH molecule under laser irradiation was clarified by the multi-component TDDFT method formulated in the present study. Finally, we found an exact exchange-correlation term in the scattering process of an electron and H atom of one-dimensional system.
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| Academic Significance and Societal Importance of the Research Achievements |
TDDFT法を非平衡励起状態の解析に使うとき、交換相関項の断熱局所密度近似（ALDA）は現象を正しく記述しないとされてきたが、限定条件下であるが厳密な交換相関項を求めることによってこの問題を定量的に検証した本研究は学術的意義がある。また、本研究は表面励起電子散乱に関係した種々の物理現象のミクロ機構を時間依存第一原理計算によって明らかにすることで関連実験結果の物理解釈を与え、さらには表面分析技術の適用条件等の具体的な問題にも解を与えたことは、応用技術分野の発展に寄与すると考えられる。
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Report
(5 results)
Research Products
(76 results)
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[Journal Article] Virtual substrate method for nanomaterials characterization2017
Author(s)
Da Bo、Liu Jiangwei、Yamamoto Mahito、Ueda Yoshihiro、Watanabe Kazuyuki、Cuong Nguyen Thanh、Li Songlin、Tsukagoshi Kazuhito、Yoshikawa Hideki、Iwai Hideo、Tanuma Shigeo、Guo Hongxuan、Gao Zhaoshun、Sun Xia、Ding Zejun
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Journal Title
NATURE COMMUNICATIONS
Volume: 8
Issue: 1
Pages: 15629-15629
DOI
Related Report
Peer Reviewed / Open Access / Int'l Joint Research
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