Abstract
The ferromagnetic properties of Ta-doped and (Ta,Fe)-doped anatase TiO2 as diluted ferromagnetic materials has been studied within spin-polarized generalized gradient approximation (GGA) and GGA + U method. We observed a ferromagnetic properties in Ta- doped anatase TiO2, with a total magnetic moment of 1.00 μB/supercell, which mainly arised due to Ti 3d and O 2p states upon Ef. Furthermore, the enhancement of ferromagnetism, mainly arising due to Fe 3d states, in (Ta,Fe)-doped anatase TiO2 was observed up to 5.00 μB/supercell, 5 times larger than that in Ta-doped TiO2. Our results confirmed the important role of Fe doping for the ferromagnetism enhancement in Ta-doped anatase TiO2.
Published Version
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