磁性
尖晶石
磁矩
密度泛函理论
材料科学
磁性半导体
铁磁性
凝聚态物理
结晶学
物理
化学
量子力学
冶金
作者
I. M. Kupchak,N. F. Serpak,A. Shkrebtii,R. Hayn
出处
期刊:Physical review
日期:2018-03-14
卷期号:97 (12)
被引量:3
标识
DOI:10.1103/physrevb.97.125304
摘要
We have studied the structural, electronic and magnetic properties of spinel $\rm Co_3O_4$(111) surfaces and their interfaces with ZnO (0001) using density functional theory (DFT) within the Generalized Gradient Approximation with on-site Coulomb repulsion term (GGA+U). Two possible forms of spinel surface, containing $\rm Co^{2+} $ and $\rm Co^{3+} $ ions and terminated with either cobalt or oxygen ions were considered, as well as their interface with zinc oxide. Our calculations demonstrate that $\rm Co^{3+} $ ions attain non-zero magnetic moments at the surface and interface, in contrast to the bulk, where they are not magnetic, leading to the ferromagnetic ordering. Since heavily Co-doped ZnO samples can contain $\rm Co_3O_4 $ secondary phase, such a magnetic ordering at the interface might explain the origin of the magnetism in these diluted magnetic semiconductors (DMS).
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