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  • Title: Spin-polarized density functional investigation into ferromagnetism in C-doped (ZnO)n clusters; n = 1-12, 16.
    Author: Sharma H, Singh R.
    Journal: J Phys Condens Matter; 2011 Mar 16; 23(10):106004. PubMed ID: 21339580.
    Abstract:
    We investigate the ferromagnetism in ZnO clusters due to vacancy defects and C impurities doped at substitutional O or Zn sites, and interstitial sites. The total energy calculations suggest C at the O site is more stable than that at the Zn site in ZnO clusters. The total magnetic moments of Zn(n)O(n-m)C(m) clusters are 2.0 μ(B)/C. However, when two C atoms are bonded to the same Zn atom they interact antiferromagnetically and the total magnetic moment becomes less than 2.0 μ(B)/C. The interstitial C defects in ZnO clusters induce small magnetic moments. The combination of substitutional and interstitial C defects in ZnO clusters leads to magnetic moments of 0.0-2.0 μ(B)/C. The presence of vacancy defects in addition to substitutional C defects gives magnetic moments of greater than 2.0 μ(B)/C. These results suggest that the experimentally observed sample dependence of magnetic moments in ZnO systems is largely due to the different concentrations of substitutional and interstitial C impurities and the presence of vacancy defects in ZnO samples prepared under different growth conditions.
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