Hybridization mechanism for cohesion of Cd-based quasicrystals.
Hybridization mechanism for cohesion of Cd-based quasicrystals.
复制标题
Cd基准晶凝聚的杂化机制。
DOI：
10.1103/physrevlett.87.206408
复制
发表时间：
2000
影响因子：
8.6
通讯作者：
Takeo Fujiwara
中科院分区：
文献类型：
--
作者：
Yasushi Ishii;Takeo Fujiwara
本文从理论上研究了新发现的二元准晶Cd（6）M（M = Yb或Ca）中立方近似晶体的内聚机制。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的化合物的凝聚力是由于杂交的Yb和Ca的d态与一个宽的sp带。的休谟-Rothery机制不发挥主要作用的稳定性，因为既没有一个明显的赝间隙，也不稳定，由于合金化是获得同构镉镁。除了电子来源外，原子尺寸的匹配对于Cd基化合物中准晶的形成非常关键。
The cohesion mechanism of cubic approximant crystals in newly discovered binary quasicrystals, Cd(6)M ( M = Yb or Ca), is 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 Cd-based compounds is due to hybridization of the d states of Yb and Ca with a wide sp band. The Hume-Rothery mechanism does not play a principal role in the stability because neither a distinct pseudogap nor stabilization due to alloying is obtained for isostructural Cd-Mg. In addition to the electronic origin, matching of the atomic size is very crucial for quasicrystal formation in Cd-based compounds.