C掺杂ZnO稀磁半导体的磁特性研究
Study on the magnetic properties of C-doped ZnO

利用基于密度泛函理论（DFT）的第一性原理计算方法，研究C掺杂ZnO稀磁半导体的磁性质. 发现ZnO ∶C体系的磁性来源于C-p和Zn-d轨道之间的杂化，铁磁性产生的机制是以巡游电子为媒介的铁磁交换作用. 富O环境下制备ZnO ∶C样品能够更好地在室温下得到稳定的铁磁有序.
The magnetism of C-doped ZnO has been investigated by the first-principles calculations based on density functional theory (DFT). It is found the magnetism of C-doped ZnO is derived from the hybridization between the C-p and Zn-d orbit，and the electron mediated mechanism is proposed for the ferromagnetism in the C-doped ZnO. The sample should be fabricated under O-rich condition to have a ferromagnetic ordering