| Project/Area Number |
18K05031
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Multi-year Fund |
|---|
| Section | 一般 |
|---|
| Review Section |
Basic Section 32010:Fundamental physical chemistry-related
|
|---|
| Research Institution | Tokyo Institute of Technology (2021)
Kyoto University (2018-2020) |
|---|
Principal Investigator |
Shishkin Maxim 東京工業大学, 科学技術創成研究院, 特任助教 (20793011)
|
|---|
| Project Period (FY) |
2018-04-01 – 2022-03-31
|
| Project Status |
Completed (Fiscal Year 2021)
|
| 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)
|
|---|
| Keywords | DFT+U / battery / cathode / redox potentials / opposite spins / Hubbard corrections / Redox potentials / Double counting / magnetic moments / Formation energies / Atomic forces |
|---|
| 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).
|
| 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.
|
