2021 Fiscal Year Annual Research Report
Testing and enhancement of computational DFT+U method with magnetic exchange correction
| Project/Area Number |
18K05031
|
|---|
| Research Institution | Tokyo Institute of Technology |
|---|
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
|
| Keywords | DFT+U / redox potentials / opposite spins |
|---|
| Outline of Annual Research Achievements |
During the last year I have proposed the method that allows for parameterisation of the modified DFT+U approach, also proposed by me previously. This parameterisation is firmly grounded on physical principles and also results in a very close agreement of evaluated redox voltages as compared to experimental data. In particular, Ni- and V-based cathode structures have been described very accurately, in contrast with previous attempts with standard DFT+U method, which resulted in strongly underestimated values.
Additionally, I have also demonstrated that employed parameterisation of DFT+U calculations could be used for very accurate evaluation of the entire voltage profile of a cathode material (NaMnO2) in a very close agreement with measured data.
|
