From: hackbard Date: Tue, 15 Jun 2010 16:47:06 +0000 (+0200) Subject: changed colors in 110 mig (vasp) X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=34800efb3c8ec996b71bfa715679d90283b03828;p=lectures%2Flatex.git changed colors in 110 mig (vasp) --- diff --git a/posic/thesis/defects.tex b/posic/thesis/defects.tex index d98c843..a653c44 100644 --- a/posic/thesis/defects.tex +++ b/posic/thesis/defects.tex @@ -473,7 +473,7 @@ This is supported by the charge density isosurface and the Kohn-Sham levels in f The blue torus, reinforcing the assumption of the p orbital, illustrates the resulting spin up electron density. In addition, the energy level diagram shows a net amount of two spin up electrons. -\section[Migration of the carbon \hkl<1 0 0> interstitial]{Migration of the carbon \boldmath\hkl<1 0 0> interstitial} +\section{Migration of the carbon interstitials} \label{subsection:100mig} In the following the problem of interstitial carbon migration in silicon is considered. @@ -676,7 +676,7 @@ In addition the bond-ceneterd configuration, for which spin polarized calculatio %\includegraphics[width=2.2cm]{vasp_mig/0-10_b.eps} %\end{picture} \end{center} -\caption{Migration barriers of the \hkl<1 1 0> dumbbell to bond-centered (red), \hkl<0 0 -1> (green) and \hkl<0 -1 0> (in place, blue) C-Si dumbbell transition.} +\caption{Migration barriers of the \hkl<1 1 0> dumbbell to bond-centered (blue), \hkl<0 0 -1> (green) and \hkl<0 -1 0> (in place, red) C-Si dumbbell transition.} \label{fig:defects:110_mig_vasp} \end{figure} Further migration pathways in particular those occupying other defect configurations than the \hkl<1 0 0>-type either as a transition state or a final or starting configuration are totally conceivable. @@ -715,6 +715,7 @@ In any case the barrier obtained is slightly higher, which means that it does no The method in which the constraints are only applied to the diffusing C atom and two Si atoms, ... {\color{red}in progress} ... \subsection{Migration barriers obtained by classical potential calculations} +\label{subsection:defects:mig_classical} The same method for obtaining migration barriers and the same suggested pathways are applied to calculations employing the classical Erhard/Albe potential. Since the evaluation of the classical potential and force is less computationally intensive higher amounts of steps can be used.