First-principles study on the magnetism of Mn and Co codoped ZnO
Abstract
The ferromagnetic properties of Zn0.875Co0.125O and Zn0.875(Co0.5Mn0.5)0.125O are investigated using total energy of plane wave and ultrasoft pseudopotentials method based on the density functional theory (DFT). The results show that Zn0.875Co0.125O and cobalt (Co) and manganese (Mn) codoped ZnO-based dilute magnetic semiconductors (DMSs) are of the ferromagnetic order, and the ferromagnetism mostly comes from interaction of spin-polarized oxygen atoms, zinc atoms and transition metals. Meanwhile, it is also found that the magnetic moments are mostly contributed by the spin-polarized oxygen atoms and transition metals. In addition, the electron sharing for the 3d states of transition metals (Co, Mn) and 2p states of O atoms is exacerbated as compared to pure ZnO and Co doped ZnO, helping to obtain p-type ZnO. These results indicate that Co and Mn codoped ZnO are promising magneto-electronic materials and they can be used for nanoscale spintronics device material.
- Publication:
-
Physica B Condensed Matter
- Pub Date:
- January 2013
- DOI:
- 10.1016/j.physb.2012.09.054
- Bibcode:
- 2013PhyB..409....5D