2018 Fiscal Year Research-status Report
Testing and enhancement of computational DFT+U method with magnetic exchange correction
| Project/Area Number |
18K05031
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| Research Institution | Kyoto University |
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Principal Investigator |
Shishkin Maxim 京都大学, 実験と理論計算科学のインタープレイによる触媒・電池の元素戦略研究拠点ユニット, 特定研究員 (20793011)
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Keywords | Hubbard corrections / Redox potentials / Formation energies / Atomic forces |
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| Outline of Annual Research Achievements |
I have derived expressions for Hubbard correction functional pertaining to interaction between the electrons with opposite spins. This allowed to express the Hamiltonian and to gain an expression for forces on atoms. Subsequently this scheme has been implemented into the VASP code and calculations of redox and magnetic properties have been performed. It has been found that the results of calculations are in reasonable agreement with previous calculations, where less rigorous scheme has been used for calculations. Moreover, this implementation allowed calculations of atomic forces, which permitted optimization of the studied structures.
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| Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
The reviewers require analysis of a larger number of materials (which is planned to address in the net year) and a comparison with the results of the other methods (which is planned to do in the third year)
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| Strategy for Future Research Activity |
It is planned to analyze a wide range of materials. In particular, redox potentials of previously reported structures. it is also planned to calculate the formation energies of a wide range of structures for comparison with experimental data. The ability of the implemented technique to provide a better agreement as compared to more standard methods will also be determined.
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| Causes of Carryover |
It was planned to buy a computational cluster during the first year (about 1000000 yen). However during this period I was busy with implementation of the computational methodology. As this was completed during the first year, it was decided to postpone the cluster purchase for the next year, during which I plan to apply the implemented technique.
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