TODO.md

@@ -8,7 +8,7 @@
       * [x] 中文
       * [x] 英文
       * [x] 调整语言
-    * [ ] 模型总述
+    * [x] 模型总述
     * [ ] 无缺陷和点缺陷的模型大小、结构
       * [x] 中文
       * [ ] 英文

paper/method/default.typ

@@ -64,34 +64,25 @@ Three types of models were established: defect-free models, point defect models,
   此结构除了 h 位与 k 位的区别以外，还需要考虑发生替换的两个原子位于面内还是面外（将会导致对称性的不同）。
 
 The defect-free and point defect models were established
-  with a size of $12.4 #sym.angstrom times 10.7 #sym.angstrom times 10.1 #sym.angstrom$,
+  with dimensions of $12.4 #sym.angstrom times 10.7 #sym.angstrom times 10.1 #sym.angstrom$,
   containing approximately 128 atoms.
-This size should be large enough to calculate phonon properties for defect-free and point defect 4H-SiC,
+This supercell size was found sufficient for accurately capturing the phonon properties
-  since the defect-free results obtained with these models were within 5% errors of the experimental data,
+    of both defect-free and point-defect-containing 4H-SiC, 
-  and further increasing the model size did not improve the accuracy.
+  as the calculated phonon frequencies for the defect-free model deviated by less than 5% from experimental values,
-Twelve point defect models were considered, including Si vacancies (V#sub[Si]),
+  and further increasing the cell size yielded negligible improvements.
-  C vacancies (V#sub[C]), nitrogen substitutions (N#sub[Si]), and aluminum substitutions (Al#sub[C]).
+Twelve point defect configurations were investigated,
-Considering the symmetry of 4H-SiC, which is p63mc (cite),
+  including Si vacancies (V#sub[Si]-h and V#sub[Si]-k), C vacancies (V#sub[C]-h and V#sub[C]-k),
-  there are two different sites, k and h, 
+  nitrogen substitions on C cites (N#sub[C]-h and N#sub[C]-k),
-  which can be approximated as cubic (k) or hexagonal (h) based on the local environment.
+  aluminum substitutions on Si cites (Al#sub[Si]-h and Al#sub[Si]-k),
-
+  and nitrogen substitutions on C sites followed by C substitutions on Si site
-For point defect models, we considered five different structures,
+    (N#sub[C]C#sub[Si]-i-h, N#sub[C]C#sub[Si]-i-k, N#sub[C]C#sub[Si]-o-h and N#sub[C]C#sub[Si]-o-k),
-  including Si vacancies (V#sub[Si]), C vacancies (V#sub[C]),
+  where -h and -k denote the quasi-hexagonal and quasi-cubic sites,
-  nitrogen substitutions (N#sub[Si]), aluminum substitutions (Al#sub[C]),
+  and -i and -o denote the in-plane and out-of-plane configurations, respectively.
-  and the structure of a nitrogen substitute carbon and carbon substitute silicon (N#sub[C]C#sub[Si])
-    which is proposed by xxx (ref) to be a possible structure of nitrogen doping.
-
-Besides, 
-
-
-
-For surface defect models, larger models where used to ensure the accuracy of the phonon properties.
-
 
 （图：a k 位与 h 位对比 b 面内与面外对比）
 
 
-
+For surface defect models, larger models where used to ensure the accuracy of the phonon properties.
 
 
 因此对于无缺陷和点缺陷的模型，我们使用 xxA x xxA x xxA 的模型大小。