【摘要】 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.更多还原

【Abstract】 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.更多还原