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Paper   IPM / Nano-Sciences / 11796
School of Nano Science
  Title:   First principle study on magnetic properties of Zn vacancies in ZnO doped with single chalcogen
1.  Mahdi Sargolzaei
2.  Neda Lotfizadeh
3.  R. Hayn
  Status:   Published
  Journal: J. Appl. Phys.
  No.:  7
  Vol.:  109
  Year:  2011
  Pages:   6
  Publisher(s):   American Institute of Physics
  Supported by:  IPM
First-principles density functional calculations were performed for magnetic properties of wurtzite ZnO(1-x)Xx (X = S, Se, and Te) alloys in the presence of Zn cation vacancies and a low concentration of group-VI dopants in the framework of the local spin density approximation (LSDA) and the LSDA+U method. The positions of the Zn-3d states are misplaced in the LSDA approach and these positions are approximately corrected in the LSDA+U method. We demonstrate that the magnetic state of ZnO(1-x)Xx with a native point defect is mainly localized at the Zn cation vacancy. The substitution of oxygen atoms around the vacancy by chalcogens X does not destroy the local spin triplet state (ST = 1) at the zinc vacancy but diminishes its stability. The X impurities prefer to be close to the Zn vacancy in the apex position and the destabilization of the magnetic state increases in the series from X = S to X = Te. In order to explain the calculated magnetic properties a group theory analysis has been exploited.

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