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

作者：Shao, Bin; Liu, Hong; Wu, Jian; Zuo, Xu^*

来源：Journal of Applied Physics, 2012, 111(7): 07C301.

DOI：10.1063/1.3670058

• ZNO

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 mu(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.

• 出版日期2012-4-1
• 单位清华大学; 南开大学