Structural, electronic and magnetic properties of Co-substituted SrFe12O19: A DFT study

Abstract

The electronic and magnetic properties of M-type strontium hexaferrite are investigated using first-principles density functional theory for both the pure state (SrFe12O19) and Co-substituted SrFe12O19 (Co0.5Sr0.5Fe12O19). The obtained substitution energy of Co0.5Sr0.5Fe12O19 proved the possibility of this substitution. The calculated densities of states (DOS) of pure SrFe12O19 hexaferrite showed a hard magnetic semiconductor behavior with a total magnetic moment of about 40.03 µB. Furthermore, a clear change of the magnetic behavior is observed while substituting SrFe12O19 with Cobalt element, where a polarization at Fermi level is obtained, which characterize the half-metallic materials with an enhancement of the total magnetic moment. Our obtained results could pave the way to further experimental and theoretical investigations on the spintronic applications of M-type strontium hexaferrite.