过渡金属掺杂的最小笼状团簇CdTe的半金属度
Half-Metallicity in Smallest Cage-like Cluster of CdTe with Doping of Transition Metal Atoms
摘要：
我们报告基于第一性原理理论的半导体化学计量笼状Cd9Te9团簇的电子结构研究。在虚拟氢原子的钝化作用下，团簇的电子结构发生了显著的变化，特别是最高占据分子轨道与最低未占据分子轨道之间的能隙变宽，团簇的稳定性增强.团簇，当置换单掺杂的Cd由一组的3d和4d过渡金属原子（Ti，V，Cr，Mn，Fe，Co，Ni，Cu，Zn，Ru，Rh和Pd），被发现获得极化从自旋分辨的费米能级附近的态密度。此外，这种单掺杂在钝化簇中表现出半金属行为。每个系统的部分态密度对未掺杂团簇的映射揭示了单独掺杂每个TM原子所引起的额外能级。在3d元素掺杂中，Ti和Mn掺杂导致电子型掺杂，而所有其他情况导致空穴掺杂系统。对于所有的4d元素的研究，它是类似的掺杂与孔的Cd替代外环，而对于Ru和Rh，有电子型掺杂的情况下，在中心环的Cd的替代钝化。裸和钝化的集群，掺杂过渡金属原子的偏态密度图的比较，表明适合的笼状集群的自旋电子学应用。
英文摘要：
We report first principles theory based electronic structure studies of a semiconducting stoichiometric cage-like Cd9Te9 cluster. Substantial changes are observed in the electronic structure of the cluster on passivation with fictitious hydrogen atoms, in particular, widening of the energy gap between highest occupied molecular orbital and lowest unoccupied molecular orbital and enhancement in stability of cluster is seen. The cluster, when substitutionally mono-doped for a Cd by a set of 3d and 4d transition metal atoms (Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ru, Rh and Pd), is found to acquire polarization as seen from spin resolved density of states near Fermi level. Further, such mono-doping in passivated cluster shows half-metallic behavior. Mapping of partial density of states of each system on that of undoped cluster reveals additional levels caused by doping each TM atom separately. In the 3d elemental doping, Ti and Mn doping result into electron type doping whereas all other cases result into hole doped systems. For all the 4d elements studied, it is akin to the doping with holes for Cd substitution in the outer ring, whereas for Ru and Rh, there is electron type doping in case of substitution for Cd in central ring upon passivation. A comparison of partial density of states plots for bare and passivated clusters, on doping with transition metal atoms, suggests suitability of the cage-like cluster for spintronics applications.
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