more intesrtitial confs of c in si

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index f1f60f4c8a9055f192e4163ba9982f28caf54f65..78b1ef52853e8a7d4e4c74621057bb611e31e2f9 100644 (file)
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1969,6 +1969,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  }
 
  \includegraphics[width=6cm]{c_00-1_0-10_mig_vasp.ps}
+ \includegraphics[width=6cm]{c_00-1_0-10_mig_dis_vasp.ps}
 
 \end{slide}
 
@@ -2103,6 +2104,32 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  
 \end{slide}
 
+\begin{slide}
+
+ {\large\bf\boldmath
+  Carbon point defects in silicon
+ }
+ 
+ \begin{minipage}{3.2cm}
+ \underline{C tetrahedral}\\
+ Relaxes into \hkl<0 0 1> configuration\\[0.2cm]
+ \underline{C hexagonal}\\
+ Relaxes into \hkl<0 0 1> configuration\\[0.4cm]
+ \underline{\hkl<1 1 0> interstitial}
+ \begin{itemize}
+  \item $E_{\text{f}}=3.60\text{ eV}$
+ \end{itemize}
+ \includegraphics[width=3cm]{c_pd_vasp/110_2333.eps}
+ \end{minipage}
+ \begin{minipage}{9cm}
+ \begin{center}
+ \includegraphics[height=8cm]{c_pd_vasp/110_2333_ksl.ps}
+ {\scriptsize \hkl<1 1 0> interstitial}
+ \end{center}
+ \end{minipage}
+ 
+\end{slide}
+
 \begin{slide}
 
  {\large\bf\boldmath
@@ -2112,12 +2139,13 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \begin{itemize}
   \item Supercell: $3\times 3\times 3$ Type 2
   \item Starting configuration: \hkl<0 0 -1> C-Si interstitial
+        ($E_{\text{f}}=3.15\text{ eV}$)
   \item Energies: $E_{\text{f}}$ of the interstitial combinations in eV
  \end{itemize}
 
  \underline{Along \hkl<1 1 0>:}
 
- \begin{tabular}{|l|p{1.8cm}|p{1.8cm}|p{1.8cm}|p{1.8cm}|}
+ \begin{tabular}{|l|p{2.0cm}|p{1.8cm}|p{1.8cm}|p{1.8cm}|}
  \hline
   {\scriptsize
   \backslashbox{2nd interstitial}{Distance $[\frac{a}{4}]$}
@@ -2141,7 +2169,7 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \hline
  \hkl<-1 0 0>, \hkl<0 -1 0> & 3.92 & 4.43 & 6.02 & 6.02 \\
  \hline
- Vacancy & ... & ... & ... & ... \\
+ Vacancy & 1.39 ($\rightarrow\text{ C}_{\text{S}}$)& 5.81 & 5.47 & 6.50 \\
  \hline
  \end{tabular}
 
@@ -2208,19 +2236,19 @@ $z,x'$-axis rotation: $45.0^{\circ}$, $0.0^{\circ}$
  \hline
  & 2 & 3 & 4 & 5 & 6 \\
  \hline
-\hkl<0 0 -1> & 6.23 & 5.16 & 6.23 & ... & 4.65\\
+\hkl<0 0 -1> & 6.23 & 5.16 & 6.23 & 6.35 & 4.65\\
  \hline
-\hkl<0 0 1> & 6.64 & 6.31 & ... & ... & 4.78 \\
+\hkl<0 0 1> & 6.64 & 6.31 & 4.26 & 6.57 & 4.78 \\
  \hline
-\hkl<1 0 0> & 4.06 & 6.13 & 6.21 & ... & 4.93 \\
+\hkl<1 0 0> & 4.06 & 6.13 & 6.21 & 6.03 & 4.93 \\
  \hline
-\hkl<-1 0 0> & \hkl<0 -1 0> & 4.41 & ... & ... & 4.43 \\
+\hkl<-1 0 0> & \hkl<0 -1 0> & 4.41 & 4.06 & 6.19 & 4.43 \\
  \hline
 \hkl<0 1 0> & \hkl<1 0 0> & 5.95 & \hkl<-1 0 0> & \hkl<-1 0 0> & \hkl<1 0 0> \\
  \hline
-\hkl<0 -1 0> & 3.92 & ... & \hkl<1 0 0> & \hkl<1 0 0> & \hkl <-1 0 0> \\
+\hkl<0 -1 0> & 3.92 & 4.15 & \hkl<1 0 0> & \hkl<1 0 0> & \hkl <-1 0 0> \\
  \hline
-Vacancy & ... & ... & ... & ... & ... \\
+Vacancy & 1.39 & 6.19 & 3.65 & 6.24 & 6.50 \\
  \hline
  \end{tabular}
 
@@ -2273,11 +2301,11 @@ Vacancy & ... & ... & ... & ... & ... \\
   Reminder (just for me to keep in mind ...)
  }
 
- \scriptsize
+ \small
 
  \underline{Volume of the MD cell}
  \begin{itemize}
-  \item $T=900\text{ K}$
+  \item $T=450, 900, 1400\text{ K}$ - (no melting, N\underline{V}T!)
   \item $\alpha=2.0 \cdot 10^{-6}\text{ K}^{-1}$
   \item $a = a_0(1+\alpha \Delta T)$
   \item Plain Si$(T=0)$: $a_0=5.4575\text{ \AA}$
@@ -2286,27 +2314,18 @@ Vacancy & ... & ... & ... & ... & ... \\
         \frac{1}{3}(a_0^x+a_0^y+a_0^z)=5.4605\text{ \AA}$
         $\rightarrow a(900\text{ K})=5.4704{ \AA}$
  \end{itemize}
- Used in the 900 K simulations: 5.4705 \AA\\
- Consider next thoughts as well!
+ Used in first 900 K simulations: 5.4705 \AA\\
+ BUT: Better use plain Si lattice constant! (only local distortions)\\
+ $\Rightarrow a(1400\text{ K})=5.4728\text{ \AA}$
 
  \underline{Zero total momentum simulations}
  \begin{itemize}
   \item If C is randomly inserted there is a net total momentum
   \item No correction in the temperature control routine of VASP?
-  \item Relax a Si:C configuration first (at T=0)
+  \item Relax a Si:C configuration first
+        (at T=0, no volume relaxation, scaled volume)
   \item Use this configuration as the MD initial configuration
  \end{itemize}
- Two possibilities regarding volume which came to my mind:
- \begin{enumerate}
-  \item Calculate and use an averaged $a_0$ (in each direction)
-        from the relaxed configuration.
-        Else there might be a preferred orientation for the defect.
-  \item On the other hand this might be important
-        for the way defects agglomerate.
-        Continue using the relaxation results.
- \end{enumerate}
- In both methods the corrections due to the non zero temperature
- are applied!
 
 \end{slide}