Ab initio calculation of the local magnetic moment in titanium doped zinc oxide with a corrected-band-gap scheme

@article{Shao2012AbIC,
  title={Ab initio calculation of the local magnetic moment in titanium doped zinc oxide with a corrected-band-gap scheme},
  author={Bin Shao and Hong Liu and Jian Wu and Xu Zuo},
  journal={Journal of Applied Physics},
  year={2012},
  volume={111}
}
  • B. ShaoHong Liu X. Zuo
  • Published 6 February 2012
  • Physics, Materials Science
  • Journal of Applied Physics
The local magnetic moment of Ti:ZnO is calculated from first principles by using the corrected-band-gap scheme (CBGS). The result shows that the system is magnetic with the magnetization of 0.699 μB per dopant. The origin of the local magnetic moment is considered to be the impurity band partially occupied by the donor electrons in the conduction band. Further, the impacts of applying Hubbard U to Ti-d orbital on the magnetic moment have been investigated. 
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