3d过渡金属掺杂对Cd12O12纳米线电子和磁性能的影响

采用基于密度泛函理论的第一性原理计算方法，系统研究了3d过渡金属元素(Sc、Ti、Cr、Mn、Co、Cu和Zn)掺杂Cd12O12纳米线的几何结构，电子结构和磁性。结果表明：所有掺杂体系均是热力学稳定的；掺杂Ti或Zn时体系保留了原有的非磁半导体特性，掺杂Mn、Co或Cu时能够实现磁性半导体态，而在掺杂Sc（Cr）时体系转变为非磁性金属态（磁性金属态）。研究结果表明，掺杂3d过渡金属元素的Cd12O12纳米线在电子、光电和自旋电子学领域具有潜在的应用价值。

Effect of 3d-transition metal doping on the electronic and magnetic properties of Cd12O12 nanowires

Adopting the first-principles calculation based on the density functional theory, the geometrical structure, electronic structure and magnetic properties of 3d-transition metal (Sc, Ti, Cr, Mn, Co, Cu and Zn) doped Cd12O12 nanowires are systematically investigated. The results show that all the doping systems are thermodynamically stable. The system retains the original characteristics of non-magnetic semiconductor with doping Ti or Zn. When Mn, CO or Cu is doped, the magnetic semiconducting state can be realized. While when Sc (Cr) is doped, the system changes to non-magnetic metallic state (magnetic metallic state). The results show that the Cd12O12 nanowires doped with 3d transition metal elements have potential applications in the fields of electronics, optoelectronics and spintronics.