Abstract
SrFeO3 is a perovskite-type oxide applied in the development of magnetic material. This article discusses the influence of vacancy and transition metal doping on this functional material electronic properties. The quantum DFT/HSE06 approach simulated the magnetic property and super-exchange coupling on defective- and non-defective SrFeO3 structures. The results depict the structural deformation after defects and the origin of Jahn-Teller distortion. The electronic data suggests a p-type semiconductivity for all materials investigated, allied to a reasonable charge carrier stability, indicating the electrocatalytic activity of the O-vacancy and Ag-doped SrFeO3. In particular, the insertion of the defects affects the magnetic orderings energy, enabling a magnetic states engineering.
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