Identification of the Brillouin zone planes in the Hume-Rothery matching rule and their role in the formation of pseudogap from ab initio band calculations for the Al-Mg-Zn 1/1-1/1-1/1 approximant
Identification of the Brillouin zone planes in the Hume-Rothery matching rule and their role in the formation of pseudogap from ab initio band calculations for the Al-Mg-Zn 1/1-1/1-1/1 approximant
复制标题
休谟-罗瑟里匹配规则中布里渊区平面的识别及其在 Al-Mg-Zn 1/1-1/1-1/1 近似的从头计算能带形成中的作用
DOI：
10.1103/physrevb.64.094207
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发表时间：
2001
影响因子：
3.7
通讯作者：
U. Mizutani
中科院分区：
文献类型：
--
作者：
H. Sato;T. Takeuchi;U. Mizutani
休谟-罗瑟利匹配规则作为寻找新的准晶体及其近似物的实用指南已被广泛应用多年。在这项工作中，我们对几乎自由电子样的Al 30 Mg 40 Zn 30 1/1-1/1-1/1近似进行了线性松饼-锡轨道原子-球近似带计算。结果表明，（543）、（710）和（550）平面中心附近的高度简并的自由电子态，其互易晶格向量与扩展区格式中的费米直径2 k F很好地重合，都被约简为与约简区格式中（110）区域平面中心对应的N点为中心的区域，并且这些简并态的提升导致了费米能级上相当大的赝隙。从而降低了系统中的电子能量。据我们所知，这是第一次尝试在经验休姆-罗瑟里规则中识别布里渊区平面，并从从头算起的能带计算中提取它们在赝隙形成中的作用。
The Hume-Rothery matching rule has been widely used for many years as a practically useful guide to search for new quasicrystals and their approximants. In this work, we have performed the linear muffin-tin orbital atomic-sphere approximation band calculations for the nearly-free-electron-like Al 30 Mg 40 Zn 30 1/1-1/1-1/1 approximant. It is shown that highly degenerate free-electron states in the vicinity of the center of (543),(710), and (550) planes, whose reciprocal lattice vectors well coincide with the Fermi diameter 2 k F in the extended zone scheme, are all reduced to the regions centered at the point N corresponding to the center of the (110) zone planes in the reduced-zone scheme and that the lifting of these degenerate states leads to the sizable pseudogap at the Fermi level, thereby lowering the electronic energy in this system. This is, to our knowledge the first attempt to identify the Brillouin zone planes in the empirical Hume-Rothery rule and to extract their role in the formation of the pseudogap from ab initio band calculations.