Testing and enhancement of computational DFT+U method with magnetic exchange correction
| Project/Area Number |
18K05031
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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 32010:Fundamental physical chemistry-related
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| Research Institution | Tokyo Institute of Technology (2021)
Kyoto University (2018-2020) |
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Principal Investigator |
Shishkin Maxim 東京工業大学, 科学技術創成研究院, 特任助教 (20793011)
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| Project Period (FY) |
2018-04-01 – 2022-03-31
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| Project Status |
Completed (Fiscal Year 2021)
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| Budget Amount *help |
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2020: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2019: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2018: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
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| Keywords | DFT+U / battery / cathode / redox potentials / opposite spins / Hubbard corrections / Redox potentials / Double counting / magnetic moments / Formation energies / Atomic forces |
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| Outline of Final Research Achievements |
Design of the novel DFT+U functional, that introduces corrections of interactions between the electrons with opposite spins. Parameterisation of the proposed functional (computational evaluation of involved parameters). Application to evaluation of a voltage profile of NaMnO2 cathode. Benchmarking of the proposed functional (testing on 10 cathode materials, including oxides and phosphates).
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| Academic Significance and Societal Importance of the Research Achievements |
A novel method that could be used for accurate evaluation of voltages of cathode materials of Li- and Na-ion batteries has been proposed and tested.
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Report
(5 results)
Research Products
(11 results)
