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计算了Fe掺杂ZnO体系几何结构和电子结构,分析了掺杂对ZnO晶体的电子结构、磁矩、电子态密度、磁学性质的影响。所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波赝势方法。计算结果表明:Fe3+并不能占据准确的Zn2+位置,而是沿c轴方向位移了一段距离Δz,这是引起Zn1-xFexO铁磁性的主要原因,理论计算结果与试验结果吻合。
The geometrical structure and electronic structure of Fe doped ZnO system were calculated. The influence of doping on the electronic structure, magnetic moment, electronic density of states and magnetic properties of ZnO crystal was analyzed. All calculations are based on the first principle plane-wave pseudopotential method in the framework of density functional theory (DFT). The calculated results show that Fe3 + can not occupy the accurate Zn2 + position and is shifted along the c-axis by a distance Δz, which is the main reason for the ferromagnetism of Zn1-xFexO. The theoretical calculation results agree well with the experimental results.