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Extended defects in crystals, such as dislocations, stacking faults and grainboundaries, play a crucial role in determining a wide variety of materialsproperties. Extended defects can also lead to novel electronic properties intwo-dimensional materials, as demonstrated by recent discoveries of emergentelectronic phenomena in twisted graphene bilayers. This paper describes severalapproaches to construct crystallographic models of two-dimensional extendeddefects in crystals for first-principles electronic structure calculations,including (i) crystallographic models to parameterize generalized cohesive zonemodels for fracture studies and meso-scale models of dislocations and (ii)crystallographic models of twisted bilayers. The approaches are implemented inan open source software package called MultiShifter.

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