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Our ultimate research goal is to design new electrode materials for metal-ion batteries - the groundwork of future energy. The supreme ingredient of success is a deep understanding of the material’ properties on the atomic and electronic level, which can be achieved only with modeling. 

Current topics:

  1. Computational design of solid/solid and solid/liquid interfaces for metal-ion batteries (Applied Surface Science 537 (2021) 147750)
  2. Advanced study of defects in electrodes for metal-ion batteries (Inorg. Chem. 2021, 60, 5497−5506)
  3. Understanding cation migration barriers in oxide and phosphate based cathode materials with DFT calculations (Computational Materials Science 154 (2018) 449–458)
  4. Development of computational framework SIMAN for high-throughput DFT calculations (https://github.com/dimonaks/siman)

 

 

Figure 1. Easier formation of surface antisite defect in layered oxides discovered with DFT+U oxides. From Applied Surface Science 537 (2021) 147750

 

 

 

Figure 2. Combined DFT + X-Ray + Neutron diffraction refined hydrogen defects in LiFePO4 cathode material. From Inorg. Chem. 2021, 60, 5497−5506