| Budget Amount *help |
¥81,380,000 (Direct Cost: ¥62,600,000、Indirect Cost: ¥18,780,000)
Fiscal Year 2018: ¥17,290,000 (Direct Cost: ¥13,300,000、Indirect Cost: ¥3,990,000)
Fiscal Year 2017: ¥16,770,000 (Direct Cost: ¥12,900,000、Indirect Cost: ¥3,870,000)
Fiscal Year 2016: ¥18,070,000 (Direct Cost: ¥13,900,000、Indirect Cost: ¥4,170,000)
Fiscal Year 2015: ¥16,250,000 (Direct Cost: ¥12,500,000、Indirect Cost: ¥3,750,000)
Fiscal Year 2014: ¥13,000,000 (Direct Cost: ¥10,000,000、Indirect Cost: ¥3,000,000)
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| Outline of Final Research Achievements |
In this research project, we have developed first-principles electronic structure calculation program code that can accurately and efficiently calculate local structures of materials at the atomic level, and by using it, we have clarified the relation between local atomic geometries in materials and physical and chemical properties of those materials. Local atomic geometries of materials and the relation to their functions are quite often difficult to elucidate experimentally, and therefore, roles played by our first-principles simulations are very important in this field.
Specifically, we have succeeded in clarifying the atomic structures and electronic and chemical properties of highly doped As in Si semiconductor devices, Pt single-atom catalysts supported on graphene nanoribbon in fuel cell electrodes, Mn doped in ZnSnAs2 for diluted magnetic semiconductors, Rh doped SrTiO3 for photocatalysts, X-ray induced damage in BEDT-TTF organic materials.
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