First-principles study for ferromagnetism of Cu-doped ZnO with carrier doping
- Dept. of Nano Science and Mechanical Engineering, Konkuk University, Chungju 380-701 (Korea, Republic of)
- Dept. of Physics and BK21 Physical Program, Chungbuk National University, Cheongju 361-763 (Korea, Republic of)
- Dept. of Computer Science, Indiana University, Bloomington, Indiana 47405 (United States)
We studied the effects on the ferromagnetism of carrier doping in Zn{sub 1-x}Cu{sub x}O with x=0.0277-0.0833 by using the first-principles calculations. The total magnetic moment of Cu is about 1, 2, and 3 {mu}{sub B}/cell at the concentration of 2.77%, 5.55%, and 8.33%, respectively. For Zn{sub 1-x}Cu{sub x}O{sub 1-y}N{sub y}, we obtained the ferromagnetic and half-metallic ground state. The Cu magnetic moment in low Cu concentration is increased by the N-doping. However, for the F-doping it decreases. The ferromagnetism in Cu-doped ZnO is controllable by changing the carrier density. The N 2p states hybridize well with Cu 3d states instead of the O 2p states. Due to the hybridization between N 2p and Cu 3d states, the holes are itinerant with keeping its 3d states. For (Cu,N)-codoped ZnO, it is recognized that the width of 3d states is larger than that of (Cu,F)-codoped ZnO. - Graphical abstract: Considered clean wurtzite ZnO structure, the Cu magnetic moments for Zn{sub 1-x}Cu{sub x}O{sub 1-y}N{sub y} or Zn{sub 1-x}Cu{sub x}O{sub 1-y}F{sub y} of the ferromagnetic state (left), and the charge density difference of Zn{sub 1-x}Cu{sub x}O (x=0.0277) (right). Highlights: Black-Right-Pointing-Pointer The ferromagnetism of Cu-doped ZnO is controllable by N or F carrier density. Black-Right-Pointing-Pointer The Cu magnetic moment in low Cu concentration is increased by hole doping. Black-Right-Pointing-Pointer The N 2p states hybridize well with the Cu 3d states instead of the O 2p states. Black-Right-Pointing-Pointer For (Cu,F)-codoped ZnO, the Cu 3d band is narrower than that for (Cu,N)-codoped ZnO.
- OSTI ID:
- 22150007
- Journal Information:
- Journal of Solid State Chemistry, Vol. 198; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
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