From 7d9a7723a6f516c1438efd48a34226bf7b0d86f1 Mon Sep 17 00:00:00 2001 From: chn Date: Mon, 26 May 2025 18:19:05 +0800 Subject: [PATCH] --- .../section/perfect/non-polar/default.typ | 25 ++++++------------- .../non-polar/{raman.typ => figure-raman.typ} | 0 .../section/perfect/non-polar/table-nopol.typ | 2 +- 3 files changed, 8 insertions(+), 19 deletions(-) rename test-typst/section/perfect/non-polar/{raman.typ => figure-raman.typ} (100%) diff --git a/test-typst/section/perfect/non-polar/default.typ b/test-typst/section/perfect/non-polar/default.typ index 8752323..04ced81 100644 --- a/test-typst/section/perfect/non-polar/default.typ +++ b/test-typst/section/perfect/non-polar/default.typ @@ -41,12 +41,12 @@ We propose a method to estimate the magnitudes of the Raman tensors of these pho This approach is founded on the assumption that the change in polarizability induced by atomic displacements in 4H-SiC is primarily determined by the first- and second-nearest neighbors of the atom and the sign of the atomic charge, while other factors (mass, bond length, etc.) only have small contributions. -As a result, - the phonon modes with the strongest Raman intensities can be predicted - prior to first-principles calculations and experiments (appendix), - and the Raman tensors of the calculated phonon modes can be estimated - before additional first-principles computations. -Further details are provided in the appendix. +Consequently, the Raman tensors of the calculated phonon modes can be estimated + before additional first-principles computations (see appendix for details), + and the results are summarized in @table-nopol. +The parameters $a_i$ exhibit significantly larger absolute values compared to $epsilon_i$, $eta_i$, and $zeta_i$, + indicating the E#sub[2] mode at 756.25 cm#super[-1] in simulation (mode 8) + possess a much higher Raman intensity than the others. The Raman tensors and frequencies of the negligible-polar phonons were calculated using first-principles methods, and the results are compared with both experimental data and theoretical predictions (@table-nopol). @@ -78,24 +78,13 @@ The peek at 796 and 980 are caused by strong-polar phonons which will be discuss Besides, there are small peeks at xxx, which could not be explained in perfect 4H-SiC and will be discussed in the next section. -The method only takes the vibration directions of each atom in each phonon mode, - leaving the amplitudes unconsidered (see appendix for details), - and the result was summarized in @table-predmode. -In the Raman tensors in @table-predmode, - $a_i$ corresponding to the change of polarizability caused by movement of the Si atoms in A and C layers, - $epsilon_i$, $eta_i$ and $eta_i$ corresponding to the difference between different bilayers and different atoms. -Due to the similarity of environment in different bilayers and around different atoms, - the absolute values of $epsilon_i$, $eta_i$ and $zeta_i$ are expected to be much smaller than that of $a_i$, - thus the Raman tensors containing $a_i$ are expected to be much larger than those not containing $a_i$. - - // TODO: 将一部分 phonons 改为 phonon modes // 在论文中我们这样来称呼：phonon 对应某一个特征向量，而 modes 对应于一个子空间。 // 也就是说，简并的里面有两个或者无数个 phonon，但只有一个 mode #include "table-nopol.typ" -#include "raman.typ" +#include "figure-raman.typ" // 实验与计算基本相符。对于声子频率，计算总是低估大约 3%。 // 此外，一些较强的模式在预测无法看到的偏振中也可以看到。例如，一些在 xy 偏振中不应该看到的模式可以被看到了。 diff --git a/test-typst/section/perfect/non-polar/raman.typ b/test-typst/section/perfect/non-polar/figure-raman.typ similarity index 100% rename from test-typst/section/perfect/non-polar/raman.typ rename to test-typst/section/perfect/non-polar/figure-raman.typ diff --git a/test-typst/section/perfect/non-polar/table-nopol.typ b/test-typst/section/perfect/non-polar/table-nopol.typ index f949762..c9f52c6 100644 --- a/test-typst/section/perfect/non-polar/table-nopol.typ +++ b/test-typst/section/perfect/non-polar/table-nopol.typ @@ -63,5 +63,5 @@ // E2 E2 E1 2B1 A1 E1 E2 E2 A1 2B1 m2[*Polarity*], m(4)[None], m2[Weak], m2[None], m(4)[Weak], m(4)[None], m2[Weak], m2[None], )}, - caption: [Negaligible-polarized Phonons at $Gamma$ Point], + caption: [Negaligible-polarized Phonons at $Gamma$ Point.], )]