Self-consistent electron-lattice simulation methods for the strongly correlated quantum systems
| Project/Area Number |
18K03456
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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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| Review Section |
Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
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| Research Institution | Osaka University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
石田 邦夫 宇都宮大学, 工学部, 教授 (40417100)
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2020: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Keywords | 強相関電子系 / 密度汎関数法 / 銅酸化物 / エキシトン / RPA / 多体摂動論 / GW / グラファイト / 層状物質 / 原子層物質 / 有効相互作用 |
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| Outline of Final Research Achievements |
The hole distribution of the multilayer copper oxide high-temperature superconductor and the layer number dependence of the superconductivity can be reproduced by determining the electron correlation strength (U) for each material self-consistently. It was concluded that there are multiple systems that can exhibit transition temperatures above the known mercury single layer system due to element substitution of the buffer layer.
The c-axis elastic constant of highly crystalline graphite by the picosecond ultrasonic measurement is well reproduced by the ACFDT-RPT+U method and the LDA+U+RPA method, which incorporate the short-range electron correlation effect. The anharmonicity of the adiabatic potential surface increases due to the strong correlation effect. Based on the multi-reference density functional theory that reproduces this, we conclude that interatomic force determination requires a formulation that goes beyond the density functional perturbation theory.
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| Academic Significance and Societal Importance of the Research Achievements |
実験と整合する強電子相関効果を取り込んだ理論形式により、新型の銅酸化物高温超伝導体を設計すると、現在なお未確認の物質相が予想できる。このように強相関電子系の物質設計が本研究を基盤として各段に進む可能性がある。
グラファイトというファンデルワールス相互作用で結合する物質において、弾性特性が電子相関効果により強く影響を受けることが明らかとなった。本研究を基盤とする電子状態計算に基づく物質構造計算は、実験の精密再現を可能とすることが示された。よって本研究は、今後の物質設計やデバイス設計の技術において基盤の一つを与えると同時に、産業応用上も重要な発見を導くものと考えられる。
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Report
(4 results)
Research Products
(70 results)
