Journal of Magnetics

The Korean Magnetics Society (한국자기학회)
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Ab initio Study for Electronic Property and Ferromagnetism of (Cu, N, or F)-codoped ZnO

  • Kang, Byung-Sub (Department of Nano Science and Mechanical Engineering, Konkuk University) ;
  • Chae, Kwang-Pyo (Department of Nano Science and Mechanical Engineering, Konkuk University)
  • Received : 2012.04.07
  • Accepted : 2012.09.15
  • Published : 2012.09.30
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Abstract

The effects on the ferromagnetism of the O or Zn defect in Cu-doped ZnO with the concentration of 2.77-8.33% have been investigated by the first-principles calculations. The Cu doping in ZnO was calculated to be a kind of p-type ferromagnetic half-metals. When the Zn vacancy exists in Cu-doped ZnO, the Cu magnetic moment increases, while for the O vacancy it is reduced. It is noticeable that the ferromagnetic state was originated from the hybridized O(2p)-Cu(3d)-O(2p) chain formed through the p-d coupling. The carrier-mediated ferromagnetism by nitrogen or fluorine does not depend on their concentration.

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