| Project/Area Number |
25887008
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| Research Category |
Grant-in-Aid for Research Activity Start-up
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| Allocation Type | Single-year Grants |
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| Research Field |
Condensed matter physics I
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| Research Institution | Chiba University |
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Principal Investigator |
KRUEGER PETER 千葉大学, 融合科学研究科(研究院), 教授 (30706362)
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| Project Period (FY) |
2013-08-30 – 2015-03-31
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| Project Status |
Completed (Fiscal Year 2014)
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| Budget Amount *help |
¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Fiscal Year 2014: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2013: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Keywords | 光物性 / 理論物理 / 光電子スペクトル / 計算物理 / 分子性固体 / 物理理論 / 経産物理 |
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| Outline of Final Research Achievements |
Angle-resolved photoemission is a major experimental tool for studying molecular films used in new electronic devices. Precise theoretical modeling is needed for a quantitative interpretation of the data. We have developed new computational methods for photoemission from molecules on surfaces. First we have combined a quantum chemistry molecular orbital calculation with a multiple scattering calculation for the photoemission final state. With this hybrid method we have studied carbon monoxide on a Nickel surface and found the absorption site. Second, we have started the development of another, more accurate scheme, where full-potential multiple scattering theory is used for all states. A program has been written which generates highly accurate potentials for any system from output of plane-wave calculations. By applying this method to x-ray absorption spectra of graphene and graphene oxide we have shown that it yields much better results than standard multiple scattering theory.
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