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Ab initio Study for Electronic Property and Ferromagnetism of (Cu, N, or F)-codoped ZnO

Journal of Magnetics, Volume 17, Number 3, 30 Sep 2012, Pages 163-167
Byung-Sub Kang * (Department of Nano Science and Mechanical Engineering, Konkuk University), Kwang-Pyo Chae (Department of Nano Science and Mechanical Engineering, Konkuk University)
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.

 

Keywords: p-type ZnO; first-principles; vacancy; ferromagnetism
DOI: http://dx.doi.org/10.4283/JMAG.2012.17.3.163
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