论文标题
多层：在3D和2D晶体中生成扩展二维缺陷的结构模型的软件
MultiShifter: software to generate structural models of extended two-dimensional defects in 3D and 2D crystals
论文作者
论文摘要
晶体中的扩展缺陷，例如位错，堆叠断层和晶界，在确定多种材料特性方面起着至关重要的作用。扩展的缺陷还可以导致二维材料中的新型电子特性，如最近在扭曲的石墨烯双层中出现电子现象的发现所证明的那样。本文介绍了几种构建晶体中二维扩展缺陷的晶体学模型的方法，用于第一原理电子结构计算，包括（i）晶体学模型，以参数化裂缝研究的通用凝聚区模型和脱位模型和（ii）扭曲双层晶体学模型的中等尺度模型。这些方法是在称为Multishifter的开源软件包中实现的。
Extended defects in crystals, such as dislocations, stacking faults and grain boundaries, play a crucial role in determining a wide variety of materials properties. Extended defects can also lead to novel electronic properties in two-dimensional materials, as demonstrated by recent discoveries of emergent electronic phenomena in twisted graphene bilayers. This paper describes several approaches to construct crystallographic models of two-dimensional extended defects in crystals for first-principles electronic structure calculations, including (i) crystallographic models to parameterize generalized cohesive zone models for fracture studies and meso-scale models of dislocations and (ii) crystallographic models of twisted bilayers. The approaches are implemented in an open source software package called MultiShifter.
