Twister: Construction and structural relaxation of commensurate moiré superlattices
arXiv:2102.07884 · doi:10.1016/j.cpc.2021.108184
Abstract
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 is 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.
References in corpus (36)
- Magic-angle graphene superlattices: a new platform for unconventional superconductivity
- Correlated Insulator Behaviour at Half-Filling in Magic Angle Graphene Superlattices
- Optical detection of Mott and generalized Wigner crystal states in WSe2/WS2 moiré superlattices
- Magic continuum in twisted bilayer WSe2
- Commensurate-incommensurate transition for graphene on hexagonal boron nitride
- Topological insulators in twisted transition metal dichalcogenide homobilayers
- Hubbard model physics in transition metal dichalcogenide moiré bands
- Atomic and electronic reconstruction at van der Waals interface in twisted bilayer graphene
- Imaging Electronic Correlations in Twisted Bilayer Graphene near the Magic Angle
- Electric Field Tunable Correlated States and Magnetic Phase Transitions in Twisted Bilayer-Bilayer Graphene
- Strain Solitons and Topological Defects in Bilayer Graphene
- Lattice relaxation and energy band modulation in twisted bilayer graphenes
- Ultraflat bands and shear solitons in Moiré patterns of twisted bilayer transition metal dichalcogenides
- Atomic reconstruction in twisted bilayers of transition metal dichalcogenides
- Topological Exciton Bands in Moiré Heterojunctions
- Relaxation and Domain Formation in Incommensurate 2D Heterostructures
- Atomic reconstruction and moiré patterns in transition metal dichalcogenide van der Waals heterostructures
- An exact continuum model for low-energy electronic states of twisted bilayer graphene
- Designing Flat Band by Strain
- Imaging moiré flat bands in 3D reconstructed WSe2/WS2 superlattices
- Stacking domains and dislocation networks in marginally twisted bilayers of transition metal dichalcogenides
- Flatbands in twisted double bilayer graphene
- Multi-flat bands and strong correlations in Twisted Bilayer Boron Nitride
- Visualization of the flat electronic band in twisted bilayer graphene near the magic angle twist
- The crucial role of atomic corrugation on the flat bands and energy gaps of twisted bilayer graphene at the "magic angle"
- Moiré quantum chemistry: charge transfer in transition metal dichalcogenide superlattices
- Moiré Flat Bands in Twisted Double Bilayer Graphene
- One-dimensional flat bands in twisted bilayer germanium selenide
- Moiré phonons in the twisted bilayer graphene
- Origin and Evolution of Ultraflatbands in Twisted Bilayer Transition Metal Dichalcogenides: Realization of Triangular Quantum Dot Array
- Inter-layer Potential for Hexagonal Boron Nitride
- Flat Bands in Twisted Bilayers of Two-Dimensional Polar Materials
- Parameterization of Stillinger-Weber Potential for Two-Dimensional Atomic Crystals
- Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures
- Phonons in Twisted Transition Metal Dichalcogenide Bilayers ("Twistnonics"): Ultra-soft Phasons, and a transition from Superlubric to Pinned Phase
- Flatbands and Mechanical Deformation Effects in the Moiré Superlattice of MoS-WSe Heterobilayers