| 研究実績の概要 |
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.
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