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Effect on Defect in N or F-Doped Ferromagnetic Zn1-xCuxO: First-Principles Study

Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=52055#.VIEC8GfHRK0 Author(s) Byung-Sub Kang 1 , Kwang-Pyo Chae 1 , Haeng-Ki Lee 2 Affiliation(s) 1 Nanotechnology Research Center, Department of Nano Science and Mechanical Engineering, Konkuk University, Chungju, South Korea . 2 Department of Radiotechnology, Suseong College, Daegu, South Korea . ABSTRACT We investigated the electronic and magnetic properties for O or Zn defect of (Cu, N) or (Cu, F)-co- doped ZnO with the concentration of 2.77% - 8.33% by using the first-principles calculations. The ferromagnetic coupling of Cu atoms in (Cu, N)-codoped ZnO can be attributed to the hole-mediated double-exchange through the stro...