Roughly the same amount would be necessary to excite the C$_{\text{i}}$ \hkl[1 1 0] DB to the BC configuration (\unit[0.40]{eV}) and a successive migration into the \hkl[0 0 1] DB configuration (\unit[0.50]{eV}) as displayed in our previous study\cite{zirkelbach10a}.
The former diffusion process, however, would more nicely agree with the ab initio path, since the migration is accompanied by a rotation of the DB orientation.
By considering a two step process and assuming equal preexponential factors for both diffusion steps, the probability of the total diffusion event is given by $\exp(\frac{\unit[2.24]{eV}+\unit[0.90]{eV}}{k_{\text{B}}T})$, which corresponds to a single diffusion barrier that is 3.5 times higher than the barrier obtained by ab initio calculations.
Roughly the same amount would be necessary to excite the C$_{\text{i}}$ \hkl[1 1 0] DB to the BC configuration (\unit[0.40]{eV}) and a successive migration into the \hkl[0 0 1] DB configuration (\unit[0.50]{eV}) as displayed in our previous study\cite{zirkelbach10a}.
The former diffusion process, however, would more nicely agree with the ab initio path, since the migration is accompanied by a rotation of the DB orientation.
By considering a two step process and assuming equal preexponential factors for both diffusion steps, the probability of the total diffusion event is given by $\exp(\frac{\unit[2.24]{eV}+\unit[0.90]{eV}}{k_{\text{B}}T})$, which corresponds to a single diffusion barrier that is 3.5 times higher than the barrier obtained by ab initio calculations.