Using Doping to Modify the Properties of SrFeO3 and SrCoO3 Oxides: DFT Calculations of the Electronic Structure

Аннотация

The substitution of A and B cations in SrFeO₃ and SrCoO₃ oxides with the perovskite structure ABO₃ is studied using ab initio DFT calculations in terms of their effect on the structural and electronic properties of these compounds. It is shown that the main effect of Nb, Ta, Mo, W substituents refers to the local increase of the cohesive energy (the decrease of the total energy) of the oxides. This change may reach 10 kJ/mol per 1% of the B dopant.