X-Git-Url: https://hackdaworld.org/gitweb/?p=lectures%2Flatex.git;a=blobdiff_plain;f=posic%2Ftalks%2Fupb-ua-xc.tex;h=23aff0777d5909a7b080b423d63a0713daa26105;hp=2e8d15b90b5070c2896127c9a3d56245aaf252e0;hb=d6b64d4be7e48f04395e2862f4a53e0f06198e26;hpb=c782b5203ecd1924f4a428b428f301f91cadc828

diff --git a/posic/talks/upb-ua-xc.tex b/posic/talks/upb-ua-xc.tex
index 2e8d15b..23aff07 100644
--- a/posic/talks/upb-ua-xc.tex
+++ b/posic/talks/upb-ua-xc.tex
@@ -1195,7 +1195,8 @@ POTIM = 0.1
  fractional & 0.1547 & 0.1676 \\
  in \AA & 0.84 & 0.91 \\
  \hline
- \end{tabular}
+ \end{tabular}\\[0.2cm]
+ {\scriptsize\underline{PC (Vasp)}}
  \includegraphics[width=6.1cm]{c_100_pc_vasp.ps}
  \end{center}
  \end{minipage}
@@ -1209,7 +1210,8 @@ POTIM = 0.1
   Again: C \hkl<1 0 0> interstitial migration (VASP)
  }
 
- $\hkl<0 0 -1> \rightarrow \hkl<0 0 1>$ migration:
+ $\hkl<0 0 -1> \rightarrow \hkl<0 0 1>$ migration
+ ($3\times 3\times 3$ Type 2):
 
  \small
 
@@ -1257,7 +1259,8 @@ POTIM = 0.1
   Again: C \hkl<1 0 0> interstitial migration (VASP)
  }
 
- $\hkl<0 0 -1> \rightarrow \hkl<0 -1 0>$ migration:
+ $\hkl<0 0 -1> \rightarrow \hkl<0 -1 0>$ migration
+ ($3\times 3\times 3$ Type 2):
 
  \small
 
@@ -1286,17 +1289,140 @@ POTIM = 0.1
  \Rightarrow \Delta E_{\text{f}} = E_{\text{mig}} = ?.?? \text{ eV}
  \]
 
- Unexpected \& ({\color{red}more} or {\color{orange}less}) fatal:
+ \vspace*{0.5cm}
+ {\large\bf
+ Intermediate configuration {\color{red}not found} by now!
+ }
+ 
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  C in Si interstitial configurations (VASP)
+ }
+
+ Check of Kohn-Sham eigenvalues\\
+
+ \small
+
+ \begin{minipage}{6cm}
+ \hkl<1 0 0> interstitial\\
+ \end{minipage}
+ \begin{minipage}{6cm}
+ Saddle point configuration\\
+ \end{minipage}
+ \underline{$4\times 4\times 3$ Type 1 - fixed border atoms}\\
+ \begin{minipage}{6cm}
+385:      4.8567  -   2.00000\\
+386:      4.9510  -   2.00000\\
+387:      5.3437  -   0.00000\\
+388:      5.4930  -   0.00000
+ \end{minipage}
+ \begin{minipage}{6cm}
+385:      4.8694  -   2.00000\\
+386: {\color{red}4.9917}  -   1.92603\\
+387: {\color{red}5.1181}  -   0.07397\\
+388:      5.4541  -   0.00000
+ \end{minipage}\\[0.2cm]
+ \underline{$4\times 4\times 3$ Type 1 - no constraints}\\
+ \begin{minipage}{6cm}
+385:      4.8586   -  2.00000\\
+386:      4.9458   -  2.00000\\
+387:      5.3358   -  0.00000\\
+388:      5.4915   -  0.00000
+ \end{minipage}
+ \begin{minipage}{6cm}
+385:      4.8693   -  2.00000\\
+386: {\color{red}4.9879}   -  1.92065\\
+387: {\color{red}5.1120}   -  0.07935\\
+388:      5.4544   -  0.00000
+ \end{minipage}\\[0.2cm]
+ \underline{$3\times 3\times 3$ Type 2 - no constraints}\\
+ \begin{minipage}{6cm}
+433:       4.8054  -   2.00000\\
+434:       4.9027  -   2.00000\\
+435:       5.2543  -   0.00000\\
+436:       5.5718  -   0.00000
+ \end{minipage}
+ \begin{minipage}{6cm}
+433:       4.8160  -   2.00000\\
+434: {\color{green}5.0109}  -   1.00264\\
+435: {\color{green}5.0111}  -   0.99736\\
+436:       5.5364  -   0.00000
+ \end{minipage}
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Once again: C \hkl<1 0 0> interstitial migration (VASP)
+ }
+
+ Method:
  \begin{itemize}
-  \renewcommand\labelitemi{{\color{orange}$\bullet$}}
-  \item Difference in formation energy (0.02 eV)
-        of the initial and final configuration
-  \renewcommand\labelitemi{{\color{red}$\bullet$}}
-  \item Huge discrepancy (0.3 - 0.4 eV) to the migration barrier
-        of Type 1 (198+1 atoms) calculations
-  \renewcommand\labelitemi{{\color{black}$\bullet$}}
+  \item Start in fully relaxed (assumed) saddle point configuration
+  \item Move towards \hkl<1 0 0> configuration using updated values
+        for $\Delta x$, $\Delta y$ and $\Delta z$
+  \item \hkl<1 1 0> constraints applied, 1 Si atom fixed
+  \item $4\times 4\times 3$ Type 1 supercell
  \end{itemize}
- 
+
+ Results:
+
+ \begin{minipage}{6.2cm}
+ \includegraphics[width=6.0cm]{c_100_110sp-i_vasp.ps}
+ \end{minipage}
+ \begin{minipage}{6.2cm}
+ \includegraphics[width=6.0cm]{c_100_110sp-i_rc_vasp.ps}
+ \end{minipage}
+
+ Reaction coordinate:
+ $r_{i+1}=r_i+\sum_{\text{atoms j}} \left| r_{j,i+1}-r_{j,i} \right|$
+
+\end{slide}
+
+\begin{slide}
+
+ {\large\bf\boldmath
+  Investigation of the migration path along \hkl<1 1 0> (VASP)
+ }
+
+ \small
+
+ \underline{Minimum:}\\
+ \begin{minipage}{4cm}
+   \includegraphics[width=3.5cm]{c_100_mig_vasp/110_c-si_split.eps}
+ \end{minipage}
+ \begin{minipage}{8cm}
+   \begin{itemize}
+    \item Starting conf: 35 \% displacement results
+    \item \hkl<1 1 0> constraint disabled
+   \end{itemize}
+   \begin{center}
+   $\Downarrow$
+   \end{center}
+   \begin{itemize}
+    \item C-Si \hkl<1 1 0> split interstitial
+    \item Stable configuration
+    \item $E_{\text{f}}=4.13\text{ eV}$
+   \end{itemize}
+ \end{minipage}\\[0.1cm]
+
+ \underline{Maximum:}\\
+ \begin{minipage}{6cm}
+   \begin{center}
+   \includegraphics[width=2.3cm]{c_100_mig_vasp/100-110_01.eps}
+   \includegraphics[width=2.3cm]{c_100_mig_vasp/100-110_02.eps}\\
+   20 \% $\rightarrow$ 25 \%\\
+   Breaking of Si-C bond
+   \end{center}
+ \end{minipage}
+ \begin{minipage}{6cm}
+  \includegraphics[width=6.2cm]{c_100_110sp-i_upd_vasp.ps}
+ \end{minipage}
+
 \end{slide}
 
 \begin{slide}
@@ -1305,7 +1431,7 @@ POTIM = 0.1
   Molecular dynamics simulations (VASP)
  }
 
- 2 C atoms in $2\times 2\times 2$ Type 2 supercell
+ 2 C atoms in $2\times 2\times 2$ Type 2 supercell at $450\,^{\circ}\text{C}$
 
  \small
 
@@ -1336,7 +1462,7 @@ POTIM = 0.1
   Molecular dynamics simulations (VASP)
  }
 
- 10 C atoms in $3\times 3\times 3$ Type 2 supercell
+ 10 C atoms in $3\times 3\times 3$ Type 2 supercell at $450\,^{\circ}\text{C}$
 
  \small