Effect of ionic substitutions on the magnetic properties of strontium hexaferrite: A first principles study

We investigated the effect of substitution of various ions at the Fe sites on magnetic properties of strontium hexaferrite (SrFe12O19) using first principles method based on density functional theory. The site occupancies of substituted atoms were estimated by calculating the substitution energies of different configurations. The formation probabilities of configurations were used to calculate magnetic properties of substituted strontium hexaferrite. A total of 21 elements (M) were screened for their possible substitution in strontium hexaferrite, SrFe12-xMxO19 with x = 0.5. In each case the site preference of the substituted atom and the magnetic properties were calculated. We found that Bi, Sb, Sn, and Sc can effectively increase the magnetization and P, Co, Al, Ga, and Ti can enhance the anisotropy field when substituted into strontium hexaferrite. (C) 2017 Author(s).