Fig. 3
From: Unraveling the dislocation core structure at a van der Waals gap in bismuth telluride
The gamma-surface and the stacking fault (SF). a Gamma-surfaces computed with different density functional theory (DFT) functionals. The generalized SF energy Egsf is only shown within a repeat unit parallel to the basal plane. The stable SF position (local minimum on the gamma-surface) is indicated. The black line shows the disregistry path within the dislocation core region predicted by the semidiscrete Peierls–Nabarro model using the respective gamma-surface. b The generalized SF energy as a function of distance x across the dislocation core computed with different DFT functionals. Note that, with the exception of the DFT-D2 functional, all other DFT calculations predict remarkably low barriers (on the order of 10 mJ m−2) on either side of the local minimum representing the stable SF
