摘要
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 electronic and geometry structure of ZnO was calculated and the doping effects were analyzed in band structure, density of state, magnetics properties. It was performed by adopting the First-principles calculation of plane wave ultra-soft pseudo-potential technology based upon the density function theory （DFT）. The results indicate that the Fe^3＋ ion did not occupy exactly the Zn^2＋ sites, but is displaced along the c axis and d displacement △z=0.7, It is the important causes that induced ferromagnetism, it is consistent between theoretical results and experiment results.
出处
《功能材料》
EI
CAS
CSCD
北大核心
2007年第11期1802-1805,共4页
Journal of Functional Materials
基金
延安大学科研基金资助项目(YDK2005-027)
