Abstract
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.
Highlights
M-type strontium hexaferrite, SrFe12O19(SFO) is one of the most commonly used materials for hard magnets
Fang et al investigated the electronic structure of SFO using density-functional theory (DFT).[30]
DFT calculations were performed with projector augmented wave (PAW) potential as implemented in the Vienna Ab initio Simulation Package (VASP).[36,37]
Summary
M-type strontium hexaferrite, SrFe12O19(SFO) is one of the most commonly used materials for hard magnets. It is used in electric motors, microwave devices, recording media, magneto-optic media, telecommunication, and electronic industry etc. Even a minor improvement in the magnetic properties of SFO has a major technological importance. Several investigations on the substituted strontium hexaferrite have been carried out to further improve its magnetic and electrical properties. The site occupancies and magnetic properties of Al, In, and Ga-substituted SFO have been investigated by Dixit et al.[34,35]
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