more tomorrow!

diff --git a/posic/talks/defense.tex b/posic/talks/defense.tex
index ddfeca9..00f1c5a 100644 (file)
--- a/posic/talks/defense.tex
+++ b/posic/talks/defense.tex
@@ -170,7 +170,7 @@ E\\
 \centerslidesfalse
 
 % skip for preparation
-%\ifnum1=0
+\ifnum1=0
 
 % intro
 
@@ -297,8 +297,6 @@ Thermal conductivity [W/cmK] & 5.0 & 4.9 & 4.9 & 1.5 & 1.3 & 22 \\
 
 \end{slide}
 
-%\fi
-
 % fabrication
 
 \begin{slide}
@@ -716,6 +714,8 @@ r = \unit[2--4]{nm}
 
 \end{slide}
 
+\fi
+
 \begin{slide}
 
 \headphd
@@ -793,7 +793,7 @@ NpT (isothermal-isobaric) | Berendsen thermostat/barostat\\
 \hrule
 \begin{itemize}
 \item Code: \textsc{vasp}
-\item Plane wave basis set
+\item Plane wave basis set | $E_{\text{cut}}=\unit[300]{eV}$
 %$\displaystyle
 %\Phi_i=\sum_{|G+k|<G_{\text{cut}}} c_{i,k+G} \exp{\left(i(k+G)r\right)}
 %$\\
@@ -927,9 +927,6 @@ $E_{\text{b}}\rightarrow 0$: non-interacting, isolated defects\\
 
 \end{slide}
 
-\end{document}
-\ifnum1=0
-
 \begin{slide}
 
 \footnotesize
@@ -1077,6 +1074,9 @@ $E_{\text{f}}=5.18\text{ eV}$\\
 
 \end{slide}
 
+\end{document}
+\ifnum1=0
+
 \begin{slide}
 
 \headphd
@@ -2321,3 +2321,4 @@ Investigation of structure \& structural evolution \ldots
 \end{document}
 
 \fi
+

diff --git a/posic/talks/defense.txt b/posic/talks/defense.txt
index 94350c3..79243cc 100644 (file)
--- a/posic/talks/defense.txt
+++ b/posic/talks/defense.txt
@@ -224,8 +224,9 @@ slide 10
 
 defect structures are obtained by creating a supercell of crystalline silicon
 with periodic boundary conditions and temperature and pressure set to zero.
-the interstitial carbon or silicon atom is inserted followed by
-structural relaxation into a local minimum configuration.
+the interstitial carbon or silicon atom is inserted,
+for example at the tetrahedral or heexagonal site,
+followed by structural relaxation into a local minimum configuration.
 
 next to the structure, defects can be characterized by formation energies,
 which is defined by this formula, where the chemical potential
@@ -247,7 +248,16 @@ each step the configurational energy of the relaxed structure is recorded.
 
 slide 11
 
-
+in the following, structures and formation energies
+of silicon self-interstitial defects are shown.
+the classical potential and ab initio method predict formation energies,
+which are within the same order of magnitude.
+however, discrepancies exist.
+quantum-mechanical results reveal the silicon 110 interstitial dumbbell (db)
+as the ground state closely followed by the hexagonal and tetrahedral
+configuration, which is the consensus view for silicon interstitials.
+in contrast, the ea potential favors the tetrahedral configuration,
+a known problem, which arises due to the cut-off ...
 
 slide 12
 slide 13