Effects of oxygen vacancy on impurity distribution and exchange interaction in Co-doped TiO2
Effects of oxygen vacancy on impurity distribution and exchange interaction in Co-doped TiO2
复制标题
氧空位对钴掺杂TiO2杂质分布和交换相互作用的影响
DOI：
10.7498/aps.61.027503
复制
发表时间：
2012
影响因子：
1
通讯作者：
Cheng Zhao-Hua
中科院分区：
文献类型：
--
作者：
Sun Yun-Bin;Zhang Xiang-Qun;Li Guo-Ke;Yang Hai-Tao;Cheng Zhao-Hua
Dilute magnetic semiconductors have auracted much attention because of their potential applications in spintronics. In this paper, the effects of oxygen vacancy on total energy and magnetism in Co-doped TiO2 are investigated using the density functional theory. The energy of the system with a shorter Co-Co distance is higher than that with larger Co-Co distance after introducing oxygen vacancy. Oxygen vacancy trends to congregate around the Co cations. Moreover, the strength of exchange couple reduces in the system with a shorter Co-Co distance after introducing oxygen vacancy. For the system with a larger Co-Co distance, the exchange couple between two Co impurities is anti-ferromagnetic if oxygen vacancy is located at the basal site of octahedron containing Co, and ferromagnetic if oxygen vacancy is located at the apical site of octahedron containing Co.
