X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Fthesis%2Fdefects.tex;h=58feb1525b26eb07fbd51a12bb07b70317f811db;hb=a106159c71c240024e85dd978b5da4ef19fd0778;hp=0f8c6baeced3611bd245a0c1e9231b7cfa888870;hpb=3cb6dcf2a8edc9e473b1f2eea9ceeaabcdad3c68;p=lectures%2Flatex.git diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex index 0f8c6ba..58feb15 100644 --- a/posic/thesis/defects.tex +++ b/posic/thesis/defects.tex @@ -1199,7 +1199,7 @@ Fig.~\ref{fig_defects:245csub} lists the remaining configurations and binding en Obviously, agglomeration of C$_{\text{i}}$ and C$_{\text{s}}$ is energetically favorable except for separations along one of the \hkl<1 1 0> directions. The energetically most favorable configuration (configuration $\beta$) forms a strong but compressively strained C-C bond with a separation distance of \unit[0.142]{nm} sharing a Si lattice site. Again, conclusions concerning the probability of formation are drawn by investigating respective migration paths. -Since C$_{\text{s}}$ is unlikely to exhibit a low activation energy for migration the focus is on C$_{\text{i}}$. +Since C$_{\text{s}}$ is unlikely to exhibit a low activation energy for migration, the focus is on C$_{\text{i}}$. Pathways starting from the next most favored configuration, i.e.\ \cs{} located at position 2, into configuration $\alpha$ and $\beta$ are investigated, which show activation energies above \unit[2.2]{eV} and \unit[2.5]{eV}. The respective barriers and structures are displayed in Fig.~\ref{fig:051-xxx}. For the transition into configuration $\beta$, as before, the non-magnetic configuration is obtained. @@ -1290,7 +1290,7 @@ Hence, the \si{} DB atom is not only displaced along \hkl[0 0 -1] but also and t The C atom is slightly displaced in \hkl[0 1 -1] direction. A binding energy of \unit[-0.59]{eV} indicates the occurrence of much less strain reduction compared to that in the latter configuration. Evidently this is due to a smaller displacement of Si atom 1, which would be directly bound to the replaced Si atom at position 2. -In the case of a vacancy created at position 4, even a slightly higher binding energy of \unit[-0.54]{eV} is observed, while the Si atom at the bottom left, which is bound to the \ci{} DB atom, is vastly displaced along \hkl[1 0 -1]. +In the case of a vacancy created at position 4, even a slightly higher binding energy of \unit[-0.54]{eV} is observed while the Si atom at the bottom left, which is bound to the \ci{} DB atom, is vastly displaced along \hkl[1 0 -1]. However the displacement of the C atom along \hkl[0 0 -1] is less compared to the one in the previous configuration. Although expected due to the symmetric initial configuration, Si atom number 1 is not displaced correspondingly and also the \si DB atom is displaced to a greater extent in \hkl[-1 0 0] than in \hkl[0 -1 0] direction. The symmetric configuration is, thus, assumed to constitute a local maximum, which is driven into the present state by the conjugate gradient method used for relaxation.