Estudo e caracterização teórica DFT sobre magnetismo no material SrFeO3 e material dopado Ag0.25Sr0.75FeO2.875

Abstract

The development of functional materials is important for scientific, technological, energetic, and health advancements, generating long and medium-term social impact. Functional materials had an increasingly crucial role in society and its development, making research and development of these materials, whether organic, inorganic, or both, increasingly essential today. Ag modification has drawn the attention of the scientific community in recent years for exhibiting antiseptic properties, with antifungal, antibacterial, and antiviral capabilities, as well as applications in materials used in electrocatalytic and photocatalytic devices, becoming a promising dopant in functional materials. SrFeO3 is a perovskite-type oxide applied in the development of magnetic material. This work 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.