Speaker
Description
Spinel-type crystals $\mathrm{AMe_2O_4}$ encompass a wide range of practical applications like photocatalysis or spintronics, but often demonstrate non-trivial electronic and magnetic properties which theoretical description is mitigated. In this work, we performed DFT+U calculations for the most extensive set of neutral point defects in $\mathrm{Fe_3O_4}$ (magnetite) and $\mathrm{FeCr_2O_4}$ (chromite) and investigated all the possible types of cationic and oxygen defects in both spinels. Our results unveil both similarities and principal differences between the defective $\mathrm{Fe_3O_4}$ and $\mathrm{FeCr_2O_4}$, posing chromite as a material less prone to defect formation, and could be a valuable asset to the development of new multiscale models of steel corrosion. For more details, readers are referred to [JETP, 166(3), 347, 2024].
