First-principles study for ferromagnetism of Cu-doped ZnO with carrier doping
- Authors
- Kang, BS; Kim, KS; Yu, SC; Chae, H
- Issue Date
- Feb-2013
- Publisher
- ACADEMIC PRESS INC ELSEVIER SCIENCE
- Keywords
- Carrier doping; Ferromagnetism; First-principles; p-type ZnO
- Citation
- JOURNAL OF SOLID STATE CHEMISTRY, v.198, pp 120 - 124
- Pages
- 5
- Journal Title
- JOURNAL OF SOLID STATE CHEMISTRY
- Volume
- 198
- Start Page
- 120
- End Page
- 124
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/147500
- DOI
- 10.1016/j.jssc.2012.09.041
- ISSN
- 0022-4596
1095-726X
- Abstract
- We studied the effects on the ferromagnetism of carrier doping in Zn1-xCuxO 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(B)/cell at the concentration of 2.77%, 5.55%, and 8.33%, respectively. For Zn1-xCuxO1-yNy, 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. Crown Copyright (C) 2012 Published by Elsevier Inc. All rights reserved.
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