论文标题
原子上的薄材料的计算去角质，适用于Majorana结合状态
Computational exfoliation of atomically thin 1D materials with application to Majorana bound states
论文作者
论文摘要
我们介绍了一个计算的计算数据库，该数据库具有820个一维材料的计算的结构，热力学，电子，磁性和光学性能。这些材料是根据维度评分参数系统选择并从晶体结构的实验数据库中删除的。此外，数据库还通过材料中的化学元素取代而扩展。这些材料以其大体形式和分离的一维组成部分进行了研究。我们讨论了数据库背后的方法，概述了一些计算出的属性，并查看数据中的模式和相关性。此外，数据库还应用于计算筛选中以识别可能表现出Majorana绑定状态的材料。
We introduce a computational database with calculated structural, thermodynamic, electronic, magnetic, and optical properties of 820 one-dimensional materials. The materials are systematically selected and exfoliated from experimental databases of crystal structures based on a dimensionality scoring parameter. The database is furthermore expanded by chemical element substitution in the materials. The materials are investigated in both their bulk form and as isolated one-dimensional components. We discuss the methodology behind the database, give an overview of some of the calculated properties, and look at patterns and correlations in the data. The database is furthermore applied in computational screening to identify materials, which could exhibit Majorana bound states.
