mainly extended simulation chapter

[lectures/latex.git] / posic / thesis / defects.tex

diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex
index a69cfbb..7497e1c 100644 (file)
--- a/posic/thesis/defects.tex
+++ b/posic/thesis/defects.tex
@@ -163,10 +163,10 @@ Hence, the chemical potential of Si and C is determined by the cohesive energy o
 \hline
  & T & H & \hkl<1 0 0> DB & \hkl<1 1 0> DB & S & BC \\
 \hline
-\multicolumn{6}{c}{Present study} \\
+Present study & & & & & & \\
  {\textsc posic} & 6.09 & 9.05$^*$ & 3.88 & 5.18 & 0.75 & 5.59$^*$ \\
  {\textsc vasp} & Unstable & Unstable & 3.72 & 4.16 & 1.95 & 4.66 \\
-\multicolumn{6}{c}{Other studies} \\
+Other studies & & & & & & \\
  Tersoff \cite{tersoff90} & 3.8 & 6.7 & 4.6 & 5.9 & 1.6 & 5.3 \\
  {\em Ab initio} \cite{dal_pino93,capaz94} & - & - & x & - & 1.89 & x+2.1 \\
 \hline
@@ -431,8 +431,6 @@ The blue torus, which reinforces the assumption of the $p$ orbital, illustrates
 In addition, the energy level diagram shows a net amount of two spin up electrons.
 % todo smaller images, therefore add mo image
 
-% todo migration of \si{}!
-
 \section{Migration of the carbon interstitial}
 \label{subsection:100mig}
 
@@ -1457,6 +1455,10 @@ $t=\unit[2900]{fs}$
 Si atoms 1 and 2, which form the initial DB, occupy Si lattice sites in the final configuration while Si atom 3 is transferred from a regular lattice site into the interstitial lattice.
 These results support the above assumptions of an increased entropic contribution to structural formation involving C$_{\text{s}}$ to a greater extent.
 
+
+% todo migration of \si{}!
+
+
 % kept for nostalgical reason!
 
 %\section{Migration in systems of combined defects}