Computational Materials Group (CMG) lead by Prof. D. Aksyonov is developing new electrode materials for metal-ion batteries using computational methods. The supreme ingredient of success is a deep understanding of the material’ properties on the atomic and electronic level, which can be achieved with modeling. 

Main directions:

  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 (


Current projects:

  1. Development of advanced electrochemical energy storage systems with the help of directional design of local structure and microstructure of electrode materials.

  2. Effect of the electrode/electrolyte interface structure on the charge transfer kinetics: сomputer simulation and experimental verification


Finished projects:

  1. To advanced high capacity layered electrode materials for lithium-ion batteries through the understanding of oxidation-reduction processes at the atomic level
  2. Atomic-level Understanding of Interface Structure Evolution and Engineering Guidelines for Next Li-ion Solid State Batteries
  3. Search for new materials for gas electrodes of lithium- and sodium-oxygen current sources: predictive computer simulation and experimental testing



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