School of Materials Science and Engineering, The University of New South Wales, Sydney, NSW, Australia.
J Phys Condens Matter. 2010 Dec 8;22(48):486003. doi: 10.1088/0953-8984/22/48/486003. Epub 2010 Nov 16.
The role of the oxygen vacancy (V(O)) as the dominant defect in ZnO in magnetic interactions of ZnO based dilute magnetic semiconductors (DMSs) was examined in detail using density functional theory. It was found that V(O) does not lead to a thermally activated carrier mediated magnetism or form magnetic centers in the ZnO lattice. However, neutral V(O) may facilitate the ferromagnetism, but has a limited influence on the original antiferromagnetic coupling of the magnetic ions in oxygen stoichiometric ZnO DMSs. As a result, the ferromagnetism observed in previous experiments should be attributed to other defects such as hydrogen contamination or zinc interstitials.
使用密度泛函理论详细研究了氧空位 (V(O)) 在基于氧化锌的稀磁半导体 (DMS) 中磁相互作用中作为主要缺陷的作用。结果表明，V(O) 不会导致热激活载流子介导的磁性或在 ZnO 晶格中形成磁性中心。然而，中性 V(O) 可能有助于铁磁性，但对氧化学计量 ZnO DMS 中磁性离子的原始反铁磁耦合影响有限。因此，先前实验中观察到的铁磁性应归因于其他缺陷，如氢污染或锌间隙。
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