paper/method/default.typ

@@ -1,6 +1,6 @@
 = Method
 
-== 4H-SiC wafer details and Raman experiments setup
+== 4H-SiC wafer details
 
 外延片的厚度、掺杂浓度、生长 C/Si 比，斜切角度。
 
@@ -17,6 +17,8 @@ The Al doping concentrations, determined by SIMS,
 W#sub[1]–W#sub[4] had an epitaxial layer thickness of 1 μm, while W#sub[5] had a thickness of 2 μm.
 The Si/C ratios during growth were 0.7, 1.2, 1.6, 2.4, and 2.0 for the five wafers, respectively.
 
+== Raman experiments setup
+
 拉曼设备的型号。激光的波长，背散射。共焦针孔。
 
 拉曼设备的型号是 LabRAM HR Evolution，使用背散射。
@@ -44,7 +46,7 @@ The integration time was set to 60 seconds for normal and edge incidence,
 
 #include "figure-incidence.typ"
 
-== Simulation details
+== Atomic model establishment
 
 我们建立了三类模型：无缺陷、点缺陷和面缺陷。
 
@@ -52,7 +54,7 @@ Three types of models were established: defect-free models, point defect models,
 
 无缺陷和点缺陷的模型
 
-无缺陷和点缺陷的模型尺寸为 xxA x xxA x xxA。
+无缺陷和点缺陷的模型尺寸约为 $12.4 angstrom times 10.7 #sym.angstrom times 10.1 #sym.angstrom$，包含了大约 128 个原子。
 我们认为是足够大的，因为无缺陷模型的结果与实验差距在一定范围内，且继续扩大模型对准确程度没有提升。
 对于点缺陷模型，我们考虑了 Si 空位、C 空位、N 替位、Al 替位。
 分别记为 V#sub[Si]、V#sub[C]、N#sub[Si] 和 Al#sub[C]。
@@ -61,7 +63,9 @@ Three types of models were established: defect-free models, point defect models,
 此外，还有人提出，N 替换 C、C 替换 Si 的模型（引用），
   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 xxA x xxA x xxA.
+The defect-free and point defect models were established
+  with a size of $12.4 #sym.angstrom times 10.7 #sym.angstrom times 10.1 #sym.angstrom$,
+  containing approximately 128 atoms.
 This size should be large enough to calculate phonon properties for defect-free and point defect 4H-SiC,
   since the defect-free results obtained with these models were within 5% errors of the experimental data,
   and further increasing the model size did not improve the accuracy.
@@ -105,6 +109,8 @@ For surface defect models, larger models where used to ensure the accuracy of th
 对于每类BPD，我们考虑两个模型，一个将两个 PD 包括在内，为了模拟 PBD 未分解或分解后边缘处的信号；
 另一类则仅仅包含一个贯穿的层错，为了模拟 BPD 分解后在层错处的信号。
 
+== Simulation details
+
 计算工具和参数
 
 第一性原理计算使用 VASP，使用 PBE PAW，平面波截断能在弛豫时使用 xx，在计算声子时提高到 xx。