From 87f2c1a449950d3d7671c512e1c95a380303302b Mon Sep 17 00:00:00 2001 From: chn Date: Sun, 6 Jul 2025 18:35:07 +0800 Subject: [PATCH] --- paper/result/perfect/non-polar/default.typ | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/paper/result/perfect/non-polar/default.typ b/paper/result/perfect/non-polar/default.typ index d1d2b04..ac07a90 100644 --- a/paper/result/perfect/non-polar/default.typ +++ b/paper/result/perfect/non-polar/default.typ @@ -62,8 +62,7 @@ Our analysis indicates that the E#sub[2] mode at 756.25 cm#super[-1] in simulati 声子频率和拉曼张量的大小被使用第一性原理计算，并与实验结果和理论预测进行了比较（@table-nopol）。 计算的声子频率与实验数据有很好的吻合，误差在 2-5% 之间，这个误差可能是由于 PBE 泛函对原子间力的低估（cite）。 -计算的拉曼张量也与实验和理论结果基本一致，这包括 - 强度最高的模式 E#sub[2] 在 776 cm#super[-1] 的实验（模式 8）， +计算的拉曼张量也与实验和理论结果基本一致，这包括强度最高的模式 E#sub[2] 776 cm#super[-1]（模式 8）， 其次是四个强度较低但在实验中清晰可见的模式， 包括 E#sub[2] 模式在 195.5 cm#super[-1]（模式 1）和 203.3 cm#super[-1]（模式 2）， E#sub[1] 模式在 269.7 cm#super[-1]（模式 3）， @@ -77,9 +76,10 @@ Our analysis indicates that the E#sub[2] mode at 756.25 cm#super[-1] in simulati 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). -The calculated phonon frequencies show good agreement with experimental data with a slight underestimation of 2-5%, - where the error may be attributed to the underestimation of interatomic forces by the PBE functional (cite). -The calculated Raman tensors are also consistent with experimental and theoretical results. +The calculated phonon frequencies are in good agreement with experimental values, + with a slight underestimation of 2-5%, + which may be attributed to the known tendency of the PBE functional underestimation interatomic forces (cite). +The calculated Raman tensors are also consistent with both experimental and theoretical results. Among negligible-polar modes, the E#sub[2] mode at 776 cm#super[-1] in experiment (mode 8) exhibits the highest Raman intensity, followed by four modes with lower intensities that are also experimentally visible, @@ -100,6 +100,12 @@ However, it should become detectable if the incident light has a polarization co (as in our experiment), or when the excitation wavelength approaches resonance conditions (cite). +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). The calculated phonon frequencies are in good agreement with experimental values, with a slight underestimation of 2–5%, which may be attributed to the known tendency of the PBE functional to underestimate interatomic forces (cite). The computed Raman tensor magnitudes are also consistent with both experimental and theoretical results. + +Among the negligible-polar modes, the E#sub[2] mode at 776 cm#super[-1] (mode 8, experimental value) exhibits the highest Raman intensity. Four additional modes with lower but clearly observable intensities are also identified: the E#sub[2] modes at 195.5 cm#super[-1] (mode 1) and 203.3 cm#super[-1] (mode 2), the E#sub[1] mode at 269.7 cm#super[-1] (mode 3), and the A#sub[1] mode at 609.5 cm#super[-1] (mode 6). The E#sub[1] mode at 746.91 cm#super[-1] (mode 7) and the E#sub[2] mode at 756.25 cm#super[-1] (mode 9) are predicted to have much weaker Raman intensities and are located close to the most intense mode (mode 8), making them difficult to resolve in experimental spectra. + +Additionally, the A#sub[1] mode at 812.87 cm#super[-1] (mode 10) exhibits a very weak Raman intensity in the basal-plane polarization configurations (xx and yy, only 0.01), but shows a significantly higher intensity (1.78) when the polarization is aligned along the z-axis. Since most Raman measurements are performed in a backscattering geometry with incident light along the z-direction (i.e., in-plane polarization) and photon energies well below the band gap, this mode is typically not observed (cite). However, it may become detectable if the incident light has a polarization component along the z-direction (as in our experiment), or under resonance excitation conditions (cite). + 其它峰在其它章节中解释。 Besides, there are other peeks in the experiment.