Fig. 1: Model for the calculations of local misfit energy.
From: Theoretical insights into the Peierls plasticity in SrTiO3 ceramics via dislocation remodelling
The SrTiO3 supercell contains 120 atoms and includes two glide planes, marked by pink lines, to maintain the periodic condition. All the atoms excluding those in the dark regions are allowed to fully relax in all directions. The un-filled dashed line circles mark the positions in which the oxygen vacancies VO are selected when calculating the deficient structure.
