超晶格
云纹
接口
Python(编程语言)
格子(音乐)
计算机科学
材料科学
凝聚态物理
物理
光学
程序设计语言
声学
计算机硬件
作者
Saismit Naik,Mit H. Naik,Indrajit Maity,Manish Jain
标识
DOI:10.1016/j.cpc.2021.108184
摘要
Introduction of a twist between layers of two-dimensional materials which leads to the formation of a moir\'e pattern is an emerging pathway to tune the electronic, vibrational and optical properties. The fascinating properties of these systems is often linked to large-scale structural reconstruction of the moir\'e pattern. Hence, an essential first step in the theoretical study of these systems is the construction and structural relaxation of the atoms in the moir\'e superlattice. We present the Twister package, a collection of tools that constructs commensurate superlattices for any combination of 2D materials and also helps perform structural relaxations of the moir\'e superlattice. Twister constructs commensurate moir\'e superlattices using the coincidence lattice method and provides an interface to perform structural relaxations using classical forcefields.
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