As will be shown in subsequent migration simulations, the same would happen to structures where the C atom is displaced along the migration direction, which approximately is the \hkl[1 1 0] direction.
These relaxations indicate that the BC configuration is a real local minimum instead of an assumed saddle point configuration.
Fig.~\ref{img:defects:bc_conf} shows the structure, charge density isosurface and Kohn-Sham levels of the BC configuration.
As will be shown in subsequent migration simulations, the same would happen to structures where the C atom is displaced along the migration direction, which approximately is the \hkl[1 1 0] direction.
These relaxations indicate that the BC configuration is a real local minimum instead of an assumed saddle point configuration.
Fig.~\ref{img:defects:bc_conf} shows the structure, charge density isosurface and Kohn-Sham levels of the BC configuration.