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arXiv · 1212.0066

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

Bin Shao·Hong Liu·Jian Wu·Xu Zuo
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Abstract

The local magnetic moment of Ti:ZnO is calculated from first principles by using the corrected-band-gap scheme (CBGS). The results shows that the system is magnetic with the magnetization of 0.699 $μ_B$ 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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Bin Shao, Hong Liu, Jian Wu, Xu Zuo. 2012-12-01. Ab initio calculation of the local magnetic moment in titanium doped zinc oxide with a corrected-band-gap scheme. https://doi.org/10.1063/1.3670058

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