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Twister: Construction and structural relaxation of commensurate moiré superlattices

Naik, S and Naik, MH and Maity, I and Jain, M (2022) Twister: Construction and structural relaxation of commensurate moiré superlattices. In: Computer Physics Communications, 271 .

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Official URL: https://doi.org/10.1016/j.cpc.2021.108184


Introduction of a twist between layers of two-dimensional materials which leads to the formation of a moiré pattern is an emerging pathway to tune the electronic, vibrational and optical properties. The fascinating properties of these systems are often linked to large-scale structural reconstruction of the moiré pattern. Hence, an essential first step in the theoretical study of these systems is the construction and structural relaxation of the atoms in the moiré 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 moiré superlattice. Twister constructs commensurate moiré superlattices using the coincidence lattice method and provides an interface to perform structural relaxations using classical forcefields. Program summary: Program Title: Twister CPC Library link to program files: https://doi.org/10.17632/frfrj8wpbk.1 Developer's repository link: https://github.com/qtm-iisc/Twister Licensing provisions: BSD 3-clause Programming language: Python External routines/libraries: numpy, scipy, mpi4py, matplotlib Nature of problem: Moiré patterns can be constructed from 2D materials by twisting the layers with respect to each other. Simulation of these patterns using forcefields or density functional theory requires the construction of periodically repeating moiré superlattices. Solution method: Moiré superlattices are constructed using the coincidence site lattice theory while also allowing the user to accommodate strains in the layer. Twister also helps perform structural relaxation of the moiré superlattice using forcefields by interfacing to the LAMMPS package.

Item Type: Journal Article
Publication: Computer Physics Communications
Publisher: Elsevier B.V.
Additional Information: The copyright for this article belongs to the Elsevier B.V.
Keywords: Computer software; Crystal lattices; Density functional theory; HTTP; Moire fringes; Optical properties; Relaxation processes, 2d material; Coincidence lattice theory; Coincidence lattices; Commensurate superlattice; Forcefields; Large-scales; Moire pattern; Property; Structural reconstruction; Two-dimensional materials, Lattice theory
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 02 Jul 2022 04:38
Last Modified: 02 Jul 2022 04:38
URI: https://eprints.iisc.ac.in/id/eprint/74032

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