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高对称准晶体中局部环境的结构研究。

Structural studies of local environments in high-symmetry quasicrystals.

作者信息

Sosa Alan Rodrigo Mendoza, Kraemer Atahualpa S, Oğuz Erdal C, Schmiedeberg Michael

机构信息

Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, Ciudad Universitaria, 04510, Mexico City, Mexico.

CAS Key Laboratory of Soft Matter and Biological Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, China.

出版信息

Sci Rep. 2023 Oct 4;13(1):16696. doi: 10.1038/s41598-023-42145-7.

Abstract

The statistics of how the local environment of a particle looks like, e.g., given by the distribution of nearest neighbor distances or the sizes of Voronoi cells, is important as a starting point for the calculation of many material properties like electronic or photonic band structures. Here we study local environments that occur in quasicrystals with large rotational symmetry. Both with analytical considerations based on geometric arguments and with an analysis of a large number of numerically created patches of high-symmetry quasicrystals we find that the Voronoi area's distribution reaches a bimodal curve and that in the limit of large rotational symmetries the distribution of nearest neighbor distance converges against a universal curve, where [Formula: see text] of the vertices have their nearest neighbor at a normalized distance equal to 1, while for the other [Formula: see text] the nearest neighbor is at a distance less than 1. Therefore, the statistics of local environments is non-trivial but independent of the specific rotational symmetry. Thus properties that only depend on local environments are expected to be universal for all high-symmetry quasicrystals.

摘要

描述粒子局部环境特征的统计量,例如由最近邻距离分布或Voronoi胞元大小给出的统计量,对于计算许多材料特性(如电子或光子能带结构)而言,是重要的起点。在此,我们研究具有大旋转对称性的准晶体中出现的局部环境。通过基于几何论证的解析考量以及对大量数值生成的高对称准晶体斑块的分析,我们发现Voronoi面积分布呈现双峰曲线,并且在大旋转对称性极限下,最近邻距离分布收敛于一条通用曲线,其中[公式:见原文]的顶点在归一化距离等于1处有其最近邻,而对于其他[公式:见原文],最近邻距离小于1。因此,局部环境的统计量并非平凡的,但与特定的旋转对称性无关。所以,仅依赖于局部环境的特性预计对于所有高对称准晶体都是通用的。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cae4/10550988/fbbe51dc098f/41598_2023_42145_Fig1_HTML.jpg

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