A comparative DFT study of MgFe2O4 and MnFe2O4 spinel ferrites at various pressures to investigate the structural, mechanical, electronic, magnetic and optical properties for multifunctional applications

Abstract

The structural, electronic, mechanical, optical, and magnetic properties of the MgFe2O4 and MnFe2O4 ferrites were investigated under pressures ranging from 0 to 20 GPa using the DFT-based CASTEP Code. XRD analyses indicated differences in lattice constants, volumes and d-spacing between these ferrites, with decreasing trends under applied pressure. The MgFe2O4 ferrite has lower X-ray density, but higher electronic bandgap energy compared to the MnFe2O4 ferrite, both showing semiconductor behavior. Magnetic properties show a decrease in total magnetic moment and saturation magnetization under applied pressure for both ferrites, making them potential materials for transformer and inductor cores. Mechanical properties confirm their stability, elastic behavior, ductility and ionic bond nature, suitable for electrochemical devices. The MgFe2O4 ferrite exhibits dominant absorption and optical conductivity in the visible region compared to the MnFe2O4 ferrite, making it a favorable choice for optoelectronic and photocatalytic applications.