MultiShifter: software to generate structural models of extended two-dimensional defects in 3D and 2D crystals

TL;DR

MultiShifter is an open-source software tool that generates detailed structural models of extended two-dimensional defects in crystals, facilitating advanced electronic structure calculations and materials research.

Contribution

It introduces new methods for constructing crystallographic models of 2D extended defects, including twisted bilayers, within an open-source software package.

Findings

Enables modeling of extended defects in 2D and 3D crystals.

Supports first-principles electronic structure calculations.

Includes models for twisted bilayers and fracture studies.

Abstract

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.