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

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.

Automated summary

This paper discusses various methods to construct crystallographic models of two-dimensional extended defects in crystals for electronic structure calculations, including parameterizing cohesive zone models for fracture studies and meso-scale models of dislocations, as well as models for twisted bilayers. These approaches have been implemented in an open source software package called MULTISHIFTER.