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First principle calculation, based on density functional theory, is applied to study the electronic and magnetic properties of Co-doped ZnO ∑7 (123̅0) twin grain boundary. Co atoms substituting Zn at the threefold-coordination sites have the lowest formation energy, compared with other sites. More importantly, the configuration can result in the stable formation of ferromagnetic state (FM). Meanwhile,...
An ab initio calculation based on density functional theory is applied to study Be–N codoped ZnO and the possible complexes are discussed. The calculated results show that the substitutional N defect at the O site (N O ) easily binds with the interstitial Be (Be i ), rather than the substitutional Be defect at the Zn site (Be Zn ). This indicates that 4Be Zn –N ...
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