School of Materials Science and Engineering, The University of New South Wales, Sydney, NSW 2052, Australia.
J Phys Condens Matter. 2011 Feb 16;23(6):066004. doi: 10.1088/0953-8984/23/6/066004. Epub 2011 Jan 27.
Structural and magnetic configurations of Co/Mn ions, the most widely studied transition metal dopants in ZnO-based dilute magnetic semiconductors, have been investigated using first-principles density functional calculations. The study provides a fundamental theoretical understanding on the distribution of the magnetic ions in the ZnO host and its corresponding magnetism. Results show that the substituent magnetic ions at the Zn site strongly tend to aggregate chain-like via oxygen on the ab plane with an antiferromagnetic coupling in contrast to paramagnetic isolated free Co/Mn. Substitutional Cu codoping is found theoretically to reduce the magnetic dopant's tendency towards chain-like aggregation, in good agreement with recent experimental observations.
使用第一性原理密度泛函计算研究了 Co/Mn 离子（ZnO 基稀磁半导体中研究最广泛的过渡金属掺杂剂）的结构和磁性构型。该研究提供了对磁性离子在 ZnO 主体中的分布及其相应磁性的基本理论理解。结果表明，与顺磁孤立自由 Co/Mn 相比，Zn 位取代磁性离子强烈倾向于通过 ab 平面上的氧形成链状聚集，具有反铁磁耦合。理论上发现，替代 Cu 共掺杂可降低磁性掺杂剂形成链状聚集的趋势，这与最近的实验观察结果一致。
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