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=1c9b1637f09eb22b5bcca73ad50b0d6d49f275fd;hp=0f8c6baeced3611bd245a0c1e9231b7cfa888870;hb=e3917159215a01a0abd4688c3f6f66c41a00ac3c;hpb=b8498dc8e01da8b6f85deb667e983e0d06ef2058 diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex index 0f8c6ba..1c9b163 100644 --- a/posic/thesis/defects.tex +++ b/posic/thesis/defects.tex @@ -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.