Microscopic picture of Co clustering in ZnO
Name
Iusan-2009-Microscopic picture.pdf
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383.38 KB
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Checksum (MD5)
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Author(s)
Iusan, Diana
Kabir, Mohammad Mukul
Granas, Oscar
Eriksson, Olle
Sanyal, Biplab
Date Issued
March 2009
Journal
Physical Review B
Publisher
American Physical Society
Citation
Iusan, Diana et al. “Microscopic picture of Co clustering in ZnO.” Physical Review B 79.12(2009): 125202. © 2009 The American Physical Society
Version
Final published version
Abstract
Density functional theory was applied to study the chemical and magnetic interactions between Co atoms doped in ZnO. It was found that the Co impurities tend to form nanoclusters and the interactions between these atoms are antiferromagnetic within the local spin-density approximation (LSDA)+Hubbard U approach. The extracted interatomic exchange parameters agree reasonably well with recent experimental results. We have analyzed and compared the electronic structure obtained using the LSDA and LSDA+U approaches and found that the LSDA+U gives the most reasonable result, highlighting the importance of short-ranged antiferromagnetic interactions due to superexchange.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
Persistent DSpace Link
DOI of Published Version
http://dx.doi.org/10.1103/PhysRevB.79.125202
