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M-type strontium ferrite has attracted widespread attention in the field of permanent magnet materials due to its unique magnetic properties, dielectric performance, and thermal stability. However, compared with rare-earth permanent magnets such as Nd2Fe14B, strontium ferrite (SrFe12O19) permanent magnets possess relatively lower comprehensive magnetic properties, which limits their application range. The effects of Ca-Co (Zn) doping on the electronic structure, mechanical properties, and magnetic properties of M-type strontium ferrite are systematically investigated by first-principles plane-wave pseudopotential method based on density functional theory (DFT), combined with the generalized gradient approximation (GGA + U) in the paper. The calculated results indicate that the Ca-Co (Zn) co-doped M-type strontium ferrite systems exhibit good structural stability and mechanical properties. In the Ca-Zn co-doped structures, the conductivity of the system is enhanced because of the substitution of trivalent Fe ions at the 4f1 site by divalent Zn ions. The Ca-Co (Zn) co-doping increases the total magnetic moment of the system, while the magnetocrystalline anisotropy energy decreases. However, compared with the Co and Zn single doping system, the magnetocrystalline anisotropy energy of the co-doped systems has been improved, indicating that Ca-Co (Zn) co-doping can effectively enhance the magnetic properties of strontium ferrite. The study also analyzed the mechanisms of the effect of Ca-Co and Ca-Zn co-doping on the magnetocrystalline anisotropy energy of strontium ferrite. The results indicated that the decrease in magnetocrystalline anisotropy energy in the Ca-Co co-doped system was mainly due to the influence of dxy and dx2-y2 orbital electrons of Co3+ ion and dxy and dx2-y2 orbital electrons of Fe ions at the 2b site. In the Ca-Zn co-doped system, the reduction was mainly influenced by Fe-3d orbitals at the 4f1 site, while the dxy and dx2-y2 orbital electrons of the 2b site enhance the magnetocrystalline anisotropy energy of the system. These results provide theoretical guidance for subsequent research on the modification of M-type strontium ferrite.
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