Influence of substitutional defects on the structural and magnetic properties of barium hexaferrites

Abstract

Abstract A computational analysis is conducted to understand the impact of Al and Sr substitutions on the structural and magnetic properties of M-type barium hexaferrite (BaFe12O19 or BFO). Al substitutions in BFO led to concentration-dependent increases in lattice parameters and magnetocrystalline anisotropy energy ( E MCA ), while the magnetic moment showed a decline. In contrast, Sr substitutions influenced the lattice differently, reducing parameters but enhancing both E MCA and the spin magnetic moment, especially under varying Coulomb interaction ( U eff ) conditions. It’s noteworthy that the E MCA value reached approximately 1.03 meV with full Sr substitution. Furthermore, SrFe12O19 (SFO) consistently outperformed BFO in terms of exchange interaction parameters. These findings offer valuable insights for the development and optimization of next-generation magnetic materials.