| Project/Area Number |
17K06780
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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 |
Physical properties of metals/Metal-base materials
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| Research Institution | Nagoya Industrial Science Research Institute |
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Principal Investigator |
Mizutani Uichiro 公益財団法人名古屋産業科学研究所, 研究部, 上席研究員 (00072679)
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| Project Period (FY) |
2017-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Fiscal Year 2019: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2018: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2017: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
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| Keywords | 金属電子論 / 遍歴電子濃度 / 原子価 / 第一原理電子構造計算 / 電荷移動 / 金属結合と共有結合とイオン結合 / 遷移金属元素と希土類元素 / 価数 / 金属結合性とイオン結晶性と共有結合性 / 遍歴価電子濃度 / フェルミ面とブリルアンゾーン / 価電子帯 / 遷移金属 / イオン結合の高い化合物 / FLAPW-Fourier理論 / 電子濃度変数e/a / 原子密度分布曲線 / 元素 / 金属間化合物 / 金属物性 |
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| Outline of Final Research Achievements |
The principal investigator is studying the phase stabilization mechanism of alloys and compounds by evaluating electronic properties like itinerant valence electron concentration e/a in the context of first-principle electronic structure calculations. However, the approach above is developed in the reciprocal space and, thus, prevents us to evaluate the spatial distribution of valence electrons. The present research aims at calculating both charge distribution in real space and electronic properties in the reciprocal space for various compounds. This hopefully allows us to provide indispensable information about electrochemical effects, i.e., covalency and ionicity on top of metallicity. Our goal is to establish the basis on the interplay of these three bonding types in various binary compounds such as Zintl compounds and transition metal-Group XVI elements (S, Se, etc.), in which both e/a and charge transfer play a significant role in the van Arkel-Ketelaar triangle map.
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| Academic Significance and Societal Importance of the Research Achievements |
合金や化合物の物性は3つの結合形態、すなわち、金属結合、共有結合、そしてイオン結合の組み合わせで決まるといって過言ではない．その相対比が大切であるが、従来、これはvan Arkel-Ketelaar三角図でPaulingやAllenらが提案した電気陰性度を使って定性的に論じられてきた．本研究は、第一原理電子構造計算法を使ってこの3つの結合形態の相対比を理論的に論じることにより、フェルミ準位近傍の電子構造でその特性が決まる熱電変換材料などの開発研究の指針となりえる重要な成果を残した．その学術的そして社会的意義は大きいと自負している．
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