LAUSR

Abstract Structural, electronic, magnetic and optical properties of MFe2O4 (M = Mn, Co, Ni) ferrites are studied by first-principles approach. MFe2O4 ferrites exhibit stable structure in ferromagnetic phase. Density of states (DOS) and electronic band structures reveal that all ferrites show favorable spin polarization behavior in applications point-of-view. The CoFe2O4 ferrite shows half-metallic ferromagnetic characteristics with direct band gap, Eg = 0.713 eV in spin↑ state while NiFe2O4 shows spin gapless ferromagnetic behavior (with Eg = 0.0 at EF) in spin↑ state. The MnFe2O4 ferrite is found to have magnetically conducting behavior. MFe2O4 (M = Co, Ni) ferrites indicate 100% spin polarization at EF. The electronic band structures reveal electronic transition between O-2p to Fe-3d states in valence band (VB) or d-d transition between Fe-3d valence and conduction bands. The optical properties shows that the MFe2O4 (M = Mn, Co, Ni) ferrites exhibit transparent behavior to ultraviolet light indicating their suitability for use in optical filters and sensors.