Development of first-principles computational methods for angle-resolved photoemission from organic molecules

2014 Fiscal Year Final Research Report

• Project/Area Number: 25887008
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Condensed matter physics I
• Research Institution: Chiba University
• Principal Investigator: KRUEGER PETER 千葉大学, 融合科学研究科(研究院), 教授 (30706362)
• Project Period (FY): 2013-08-30 – 2015-03-31
• 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

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.

Free Research Field

物性I