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• W2048971712 startingPage "106004" @default.
• W2048971712 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." @default.
• W2048971712 created "2016-06-24" @default.
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• W2048971712 date "2011-02-21" @default.
• W2048971712 modified "2023-10-18" @default.
• W2048971712 title "Spin-polarized density functional investigation into ferromagnetism in C-doped (ZnO)_<i>n</i>clusters;<i>n</i>= 1–12, 16" @default.
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• W2048971712 doi "https://doi.org/10.1088/0953-8984/23/10/106004" @default.
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