finished defect ocnfiguration chapter

diff --git a/posic/publications/sic_prec.tex b/posic/publications/sic_prec.tex
index 19b71fa8ae08649905556cadeaa1b9000415c02f..aa02bb4b491b871f9dc92988a6f2cd0acabefc53 100644 (file)
--- a/posic/publications/sic_prec.tex
+++ b/posic/publications/sic_prec.tex
@@ -139,30 +139,27 @@ This finding is in agreement with several theoretical\cite{burnard93,leary97,dal
 Astonishingly EA and DFT predict almost equal formation energies.
 There are, however, geometric differences with regard to the DB position within the tetrahedron spanned by the four next neighbored Si atoms, as already reported in a previous study\cite{zirkelbach10a}.
 Since the energetic description is considered more important than the structural description minor discrepancies of the latter are assumed non-problematic.
-This second most favorable configuration is the C$_{\text{i}}$ \hkl<1 1 0> DB followed by the C$_{\text{i}}$ bond-centered (BC) configuration.
+The second most favorable configuration is the C$_{\text{i}}$ \hkl<1 1 0> DB followed by the C$_{\text{i}}$ bond-centered (BC) configuration.
 For both configurations EA overestimates the energy of formation by approximately \unit[1]{eV} compared to DFT.
 Thus, nearly the same difference in energy has been observed for these configurations in both methods.
 However, we have found the BC configuration to constitute a saddle point within the EA description relaxing into the \hkl<1 1 0> configuration.
 Due to the high formation energy of the BC defect resulting in a low probability of occurence of this defect, the wrong description is not posing a serious limitation of the EA potential.
 A more detailed discussion of C defects in Si modeled by EA and DFT including further defect configurations are presented in a previous study\cite{zirkelbach10a}.
 
-
-
-Tersoff indeed predicts a metastable BC configuration.
-However,  it is not in the correct order and lower in energy than the \hkl<1 1 0> dumbbell.
-Please note, that Capaz et~al.\cite{capaz94} in turn found this configuration to be a saddle point, which is about \unit[2.1]{eV} higher in energy than the C$_{\text{i}}$ configuration.
-This is assumed to be due to the neglection of the electron spin in these calculations.
-Another DFT calculation without fully accounting for the electron spin results in the smearing of a single electron over two non-degenerate states for the BC configuration.
-This problem is resolved by spin polarized calculations resulting in a net spin of one accompanied by a reduction of the total energy by \unit[0.3]{eV} and the transformation into a metastable local minimum configuration.
-All other configurations are not affected.
-
-To conclude, we observed discrepancies between the results from classical potential calculations and those obtained from first-principles.
-Within the classical potentials EA outperforms Tersoff and is, therefore, used for further comparative studies.
-Both methods (EA and DFT) predict the \hkl<1 0 0> dumbbell interstitial configuration to be most stable.
-%ref mod: language - energetical order
-%Also the remaining defects and their energetical order are described fairly well.
-Also the remaining defects and their relative energies are described fairly well.
-It is thus concluded that -- so far -- modelling of the SiC precipitation by the EA potential might lead to trustable results.
+Regarding intrinsic defects in Si, both methods predict energies of formation that are within the same order of magnitude.
+However discrepancies exist.
+Quantum-mechanical results reveal the Si$_{\text{i}}$ \hkl<1 1 0> DB to compose the energetically most favorabe configuration, which is the consensus view for Si$_{\text{i}}$\cite{leung99,al-mushadani03}.
+The EA potential does not reproduce the correct ground state.
+Instead the tetrahedral defect configuration is favored.
+This limitation is assumed to arise due to the cut-off.
+In the tetrahedral configuration the second neighbors are only slightly more distant than the first neighbors, which creates the particular problem.
+Indeed an increase of the cut-off results in increased values of the formation energies\cite{albe_sic_pot}, which is most significant for the terahedral configuration.
+The same issue has already been discussed by Tersoff\cite{tersoff90} with regard to the description of the tetrahedral C defect using his potential.
+While not completely rendering impossible further, more challenging, empirical potential studies on large systems, the artifact has to be taken into account in the following investigations of defect combinations.
+%This artifact does not necessarily render impossible further challenging empirical potential studies on large systems.
+%However, it has to be taken into account in the following investigations of defect combinations.
+
+\subsection{Defect combinations}
 
 \subsection{Mobility}