Site preference and magnetic properties of Mn substituted M-type strontium hexaferrite*

M-type strontium hexaferrite (SFO) has various technological applications. In order to tune the magnetic properties of SFO, different elements are used to substitute Fe⁺³. In this work, we use Mn to substitute Fe for possible technical applications. The first principle total-energy calculations based on density functional theory is used to study the site preference and magnetic properties of Mn substituted M-type strontium hexaferrite (MSFO) with x = 0 and x = 1.0. The exchange-correlation energy is described by the GGA of Perdew–Burke–Ernzerhof (PBE). The calculation of the substitution energy of Mn in (SFO) shows that in the ground state configuration Mn⁺³ ions preferentially occupy two of the majority sites, 12k and 2a, which reduces saturation magnetization since Mn has lesser magnetic moment than Fe. Furthermore, formation probability analysis is done to find occupancy at annealing temperature (>1000K), Our results show 12k site is most likely to occupy at high temperature. This causes a decrease in saturation magnetization, coercivity which agrees well with a previous experimental study.