Abstract
The spin-polarized electronic structure and magnetism of (Fe + Sc)-doped SrTiO3 (STO) with and without oxygen vacancy are investigated through first principles calculations. The computations show that codoping with Fe and Sc leads to the formation of spin-splitting half-metallic electronic band structure and induces a total magnetic moment of about 3.58 μB/supercell. The magnetism is formed by the strong hybridization between Fe 3d and O 2p states. A transition from half-metallic to semiconductor is observed with further introducing an oxygen vacancy. The magnetic moment of (Fe + Sc)-STO with oxygen vacancy is enhanced to 5 μB/supercell due to vacancy-induced structure distortion and increased magnetization.
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