First-principles study of various charge ordered states of molecular conductors
| Project/Area Number |
16K17756
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Condensed matter physics II
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| Research Institution | Kumamoto University (2017-2018)
National Institute for Materials Science (2016) |
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Principal Investigator |
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2017: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2016: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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| Keywords | 電子構造 / 分子性導体 / 強相関電子系 / 電荷秩序 / 磁性 / 第一原理計算 / 分子性固体 / ハイブリッド汎関数 / 強誘電体 / 電子状態 / Mott絶縁体 / 有機導体 / 密度汎関数理論 / 物性理論 / 誘電体物性 / 計算物理 |
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| Outline of Final Research Achievements |
Molecular conductors show a rich variety of ground states such as antiferromagnetic state, quantum spin liquid, superconductivity, charge ordering (CO), spin-density wave ordering, spin-Peierls state, and so on. Such a richness of properties originates from relatively large Coulomb interactions. Among them, CO state is an electronic state where charge density becomes disproportionate between molecular sites. However, to the authors’ knowledge, there is no report of first principles density-functional theory (DFT) study on insulating states mentioned above. Standard exchange-correlation functionals often fail to reproduce the insulating states of the strongly correlated systems. Thus, we need accurate, reliable, but efficient computational approaches which can be applied with a reasonable cost. In this work, we studied the electronic and structural properties of experimentally showing CO insulating ground state using hybrid functional calculations.
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| Academic Significance and Societal Importance of the Research Achievements |
分子性固体の電荷不均一状態、そしてそれを実現する電子格子相互作用を定量的に明らかにする第一原理計算手法を確立することは学術的に極めて重要な課題であり、本研究が成功すれば分子性固体が示す多様な物性を理解するための情報を増やすことができた。また、本研究課題では日本で開発された分子性物質や現象を対象としており、電荷の不均一性の起源についての本質的理解を与えることができ、実験研究者に直接フィードバックをもたらすことができた。
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Report
(4 results)
Research Products
(15 results)
