Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study

This theoretical work presents the electronic and magnetic properties of Cr doped SrFe 12 O 19 using first-principles calculations based on density functional theory. An improvement in the magnetic properties of SrFe 12 O 19 is predicted when doped with the Cr 3+ ion. It was found that the magnetic Cr 3+ ion preferentially replaces Fe 3+ ion at 2a, 4f 1 , and 12k sites. The calculation demonstrates that if Cr ion occupies the 4f 1 site, a total magnetization of 52.920 emu/g is obtained. On the other hand, SrFe 11.5 Cr 0.5 O 19 behaves as a semiconductor when Cr occupies the 2a and 12k sites while behaves like half-metal when Cr occupies the 4f 1 site. The higher magnetization, identified for the SrFe 11.5 Cr 0.5 O 19 compound, provides unique qualities in the applications of permanent magnets and/or related devices like spintronics and magnetic semiconductors.