Journal
PHYSICS LETTERS A
Volume 373, Issue 3, Pages 391-395Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2008.11.053
Keywords
Polar ZnO surface; Magnetic semiconductors; First-principles study
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Funding
- National Natural Science Foundation of China (NSFC) [10704025]
- Key Project of Chinese Ministry of Education [108105]
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The structural stability and magnetic properties of Co-doped or -adsorbed polar-ZnO surface systems are investigated using first-principles calculations. It is found that Co ions energetically prefer to substitute for Zn in the outermost layer of both Zn- and O-terminated surfaces. Substitutional Co ions are antiferromagnetically coupled at ideal ZnO surfaces, which indicates additional defects or strain played a critical role in the reported ferromagnetism of ZnO: Co system. In addition, it is found that the adsorbed Co ions are preferred to ferromagnetic coupling, which may provide a new approach for spin injection of a ZnO film. (C) 2008 Elsevier B.V. All rights reserved.
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