X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Fthesis%2Fdefects.tex;fp=posic%2Fthesis%2Fdefects.tex;h=92d08484a6a1a0ca368614b43450a3b082ddd3a7;hp=4bb2677620a401acb789cec3ff7107d31e2b5fd6;hb=0e66d3c664ff4a68a8000bd4ee9ae9350fbe69ed;hpb=de15a616e358375e0fe22841c5776933d9e1f75c diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex index 4bb2677..92d0848 100644 --- a/posic/thesis/defects.tex +++ b/posic/thesis/defects.tex @@ -479,7 +479,7 @@ This is in agreement with results of the EA potential simulations, which reveal However, this fact could not be reproduced by spin polarized \textsc{vasp} calculations performed in this work. Present results suggest this configuration to correspond to a real local minimum. In fact, an additional barrier has to be passed to reach this configuration starting from the \ci{} \hkl<1 0 0> interstitial configuration, which is investigated in section~\ref{subsection:100mig}. -After slightly displacing the C atom along the \hkl[1 0 0] (equivalent to a displacement along \hkl[0 1 0]), \hkl[0 0 1], \hkl[0 0 -1] and \hkl[1 -1 0] direction the distorted structures relax back into the BC configuration. +After slightly displacing the C atom along the \hkl[1 0 0] (equivalent to a displacement along \hkl[0 1 0]), \hkl[0 0 1], \hkl[0 0 -1] and \hkl[1 -1 0] direction, the distorted structures relax back into 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. @@ -1317,7 +1317,7 @@ The migration pathways of configuration~\ref{fig:defects:314} and~\ref{fig:defec \label{fig:059-539} \end{figure} Activation energies as low as \unit[0.1]{eV} and \unit[0.6]{eV} are observed. -In the first case the Si and C atom of the DB move towards the vacant and initial DB lattice site respectively. +In the first case, the Si and C atom of the DB move towards the vacant and initial DB lattice site respectively. In total three Si-Si and one more Si-C bond is formed during transition. The activation energy of \unit[0.1]{eV} is needed to tilt the DB structure. Once this barrier is overcome, the C atom forms a bond to the top left Si atom and the \si{} atom capturing the vacant site is forming new tetrahedral bonds to its neighbored Si atoms.