Electronic structures of Cd-based quasicrystals and approximants
Electronic structures of Cd-based quasicrystals and approximants
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镉基准晶及其近似物的电子结构
DOI：
10.1016/s0925-8388(02)00250-5
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发表时间：
2002
影响因子：
6.2
通讯作者：
T. Fujiwara
中科院分区：
文献类型：
--
作者：
Y. Ishii;T. Fujiwara
本文从理论上研究了新发现的Cd基准晶的近似晶体Cd_（6M）（M=Yb，Mg和Y）的电子结构。结果发现，由于合金化的稳定化，如果M是一个元素与低洼的未占d状态。这导致的结论是，基于Cd的化合物的凝聚力肯定是由于杂化的d态与一个宽的sp带。Cd6M是由二十面体形状的簇组成，因为是最近似的晶体，但簇的核心是非二十面体对称。结果表明，非二十面体核中的原子束缚力较弱，对团簇的稳定和堆积不起重要作用。Zn17Sc3具有与Cd6M类似的结构，但没有非二十面体核，其稳定性在与Cd6M相同的上下文中理解。
Electronic structures of cubic Cd6M (M=Yb, Mg and Y), which are approximant crystals of newly discovered Cd-based quasicrystals, are studied theoretically. It is found that stabilization due to alloying is obtained if M is an element with low-lying unoccupied d states. This leads to the conclusion that the cohesion of the Cd-based compounds is certainly due to the hybridization of the d states with a wide sp band. Cd6M is composed of clusters of icosahedral shape, as are most approximant crystals, but a core of the cluster is of non-icosahedral symmetry. It is found that the atoms in the non-icosahedral core are rather weakly bound and do not play an important role in stabilizing the cluster and its packing. Stability of Zn17Sc3, which has a similar structure to Cd6M but has no non-icosahedral core, is understood in the same context as Cd6M.