Twister: construction and structural relaxation of commensurate Moiré superlattices

DOI10.1016/J.CPC.2021.108184zbMATH Open1520.82005arXiv2102.07884OpenAlexW3204114413MaRDI QIDQ6156952FDOQ6156952

Authors: Saismit Naik, Mit H. Naik, Indrajit Maity, Manish Jain 

Publication date: 19 June 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: 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.

Full work available at URL: https://arxiv.org/abs/2102.07884

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zbMATH Keywords

2D materialsMoiré patternscoincidence lattice theorycommensurate superlattice

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Atomic physics (81V45) Dynamic lattice systems (kinetic Ising, etc.) and systems on graphs in time-dependent statistical mechanics (82C20) Statistical mechanics of nanostructures and nanoparticles (82D80) Computational density functional analysis in statistical mechanics (82M36)

Cites Work

• Fast parallel algorithms for short-range molecular dynamics

Cited In (5)

• Noncollinear phases in moiré magnets
• Twisted-bilayer FeSe and the Fe-based superlattices
• What are the possible moiré patterns of graphene on hexagonally packed surfaces? Universal solution for hexagonal coincidence lattices, derived by a geometric construction
• Relaxation and domain wall structure of bilayer moiré systems
• Energy minimization of two dimensional incommensurate heterostructures

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