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.
@article{arxiv.2011.10734,
title = {MultiShifter: software to generate structural models of extended two-dimensional defects in 3D and 2D crystals},
author = {Jon Gabriel Goiri and Anton Van der Ven},
journal= {arXiv preprint arXiv:2011.10734},
year = {2021}
}