schmidt changes

[lectures/latex.git] / posic / publications / sic_prec_reply02.txt

diff --git a/posic/publications/sic_prec_reply02.txt b/posic/publications/sic_prec_reply02.txt
index 9cd5ee0..8734d3f 100644 (file)
--- a/posic/publications/sic_prec_reply02.txt
+++ b/posic/publications/sic_prec_reply02.txt
@@ -112,19 +112,32 @@ A repsective statement was added (Change 3).
 > that compare with taking the energies of each defect in a
 > supercell.
 
 > that compare with taking the energies of each defect in a
 > supercell.
 

-We would like to remind the referee that the properties of isolated,
-non-intertacting defects were modeled in separate simulation runs.  It
-is not our purpose to separate defects by a large distance in order to
-approximate the situation of isolated defects.  We are rather
-interested in interacting defects. However, we did find that for
-increasing defect distances, configurations appear, which converge to
-the energetics of two isolated defects. This is indicated by the
-(absolute value of the) binding energy, which is approaching zero with
-increasing distance.  From this, we conclude a decrease in
-interaction, which is already observable for defect separation
-distances accessible in our simulations. Combinations of defects with
-similar distances were already successfully modeled in a supercell
-containing 216 atoms as described in PRB 66, 195214 (2002).
+The calculations criticized by the referee did not aim at the
+properties of isolated, non-intertacting defects, but rather at the
+defect-defect interaction. Single defects were modeled in separate
+simulation runs. However, we did find that for increasing defect
+distances, configurations appear, which converge to the energetics of
+two isolated defects. This is indicated by the (absolute value of the)
+binding energy, which is approaching zero with increasing distance.
+From this, we conclude a decrease in interaction, which is already
+observable for defect separation distances accessible in our
+simulations. Combinations of defects with similar distances were
+already successfully modeled in a supercell containing 216 atoms as
+described in PRB 66, 195214 (2002).
+
+% We would like to remind the referee that the properties of isolated,
+% non-intertacting defects were modeled in separate simulation runs.  It
+% is not our purpose to separate defects by a large distance in order to
+% approximate the situation of isolated defects.  We are rather
+% interested in interacting defects. However, we did find that for
+% increasing defect distances, configurations appear, which converge to
+% the energetics of two isolated defects. This is indicated by the
+% (absolute value of the) binding energy, which is approaching zero with
+% increasing distance.  From this, we conclude a decrease in
+% interaction, which is already observable for defect separation
+% distances accessible in our simulations. Combinations of defects with
+% similar distances were already successfully modeled in a supercell
+% containing 216 atoms as described in PRB 66, 195214 (2002).

 
 An explanation of the binding energy and the relation to the
 interaction of defects was added (Change 8).
 
 An explanation of the binding energy and the relation to the
 interaction of defects was added (Change 8).


@@ -134,13 +147,23 @@ interaction of defects was added (Change 8).
 > are seen for constant volume calculations (on a few simple
 > examples, say)?
 
 > are seen for constant volume calculations (on a few simple
 > examples, say)?
 

-Differences are supposed to be negligible small since only small
-changes in volume are detected. However, in experiment, substrate
-swelling is observed. Thus, to allow for full relaxation, simulations
-were performed in the NpT ensemble. However, for the above-mentioned
-reason, no fundamental differences are expected for single defect
-configurations in the canonical and isothermal-isobaric ensemble with
-respect to energy.
+% Differences are supposed to be negligible small since only small
+% changes in volume are detected. However, in experiment, substrate
+% swelling is observed. Thus, to allow for full relaxation, simulations
+% were performed in the NpT ensemble. However, for the above-mentioned
+% reason, no fundamental differences are expected for single defect
+% configurations in the canonical and isothermal-isobaric ensemble with
+% respect to energy.
+
+In experiment, substrate swelling is observed for high-dose carbon
+implantation into silicon. Indeed, for a single defect, the change in
+volume is less than 0.2% in simulation. Due to this, results of single
+defects within an isothermal-isobaric simulation are expected to not
+drastically differ to results of constant volume simulations. Based on the
+experimentally observed change in volume for high-dose carbon
+implantations, however, the respective relaxation is allowed for in
+simulation for both, single defect calulations as well as the high carbon
+concentration simulations.

 
 A respective statement was added to the methodology section
 (Change 4).
 
 A respective statement was added to the methodology section
 (Change 4).


@@ -261,8 +284,8 @@ same extent in order to legitimate the increase in temperature to
 appropriately consider the overestimated barrier heights for
 diffusion.
 
 appropriately consider the overestimated barrier heights for
 diffusion.
 

-Indeed the cut-off effect increases if the system is driven away from
-the equilibrium (such as by modeling IBS). Since this is to some
+Indeed, the cut-off effect increases if the system is driven away from
+the equilibrium, such as it is the case in IBS. Since this is to some

 extent cured by increasing the simulation temperature, the work-around
 is particularly helpful for short range potentials.
 
 extent cured by increasing the simulation temperature, the work-around
 is particularly helpful for short range potentials.