First-Principles Insights on Different Physical Properties of MoFeO Ferrites for Magnetic and Energy Applications

Structural, electronic, and magnetic properties of MoFeO have been investigated using DFT with the Perdew-Burke-Ernzerhof generalized-gradient approximation as the exchange-correlation functional. The properties of molybdenum ferrite were ascertained via self consistent field calculations using this optimized parameter as an input. The optimized lattice parameter closely matches the experimental value, with only a 1.6548% difference. The mechanical stability is proved by the elastic stability criteria for this material. This materials is further investigated for stability purpose from different thermodynamical parameters at high pressure and temperature range. The results show that molybdenum ferrite has a high magnetic moment of (12.00), and the magneto crystalline anisotropy energy calculations confirm its potential use in manufacturing of spintronics devices such as spin valve magnetic memory and sensors. The thermoelectric parameters like Seebeck coefficient, electrical conductivity, electronic part of the thermal conductivity and power factor against temperature and potential have also been investigated for energy applications.