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@@ -38,10 +38,20 @@ It should be noted, however, that the observability in Raman experiment depends
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我们提出了一个新的办法来估计拉曼张量大小。
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We propose a method to estimate the magnitudes of the Raman tensors of these phonons based on symmetry analysis.
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This approach is founded on the assumption that the change in polarizability induced by atomic displacements in 4H-SiC
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is primarily determined by the first- and second-nearest neighbors of the atom and the sign of the atomic charge,
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while other factors (mass, bond length, etc.) only have small contributions.
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我们提出了一个办法来快速估计拉曼张量的大小。
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这个办法基于对称性分析,并加入了以下假设:
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每个原子对拉曼张量的贡献主要取决于第一近邻原子(它们的贡献记为 $a_i$),更远的原子则归结为小量(记为 $epsilon_i$ $eta_i$ $zeta_i$)。
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此外,我们忽略了同一个振动模式中,同种原子振幅的绝对值的差异,只考虑它们振动方向的不同。
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因此,拉曼张量的大小可以在进一步的第一性原理计算之前给出,结果总结在表中。
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我们的结果表明,756 附近的峰应该比其它峰具有更强的拉曼强度。
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A method to estimate the magnitudes of the Raman tensors based on symmetry analysis was proposed.
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This approach is founded on the symmetry analysis and incorporates the assumption
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that the majority contribution of each atom to the Raman tensor is determined by its nearest neighbors
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(denoted as $a_i$),
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while contributions from more distant atoms are considered small (denoted as $epsilon_i$, $eta_i$, and $zeta_i$).
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Additionally, we neglect the absolute differences in amplitudes of the same type of atoms in a phonon mode,
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focusing only on their vibrational directions.
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Consequently, the Raman tensors of the calculated phonon modes can be estimated
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before additional first-principles computations (see appendix for details),
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and the results are summarized in @table-nopol.
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@@ -56,14 +56,18 @@
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- [/] 表格
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- [x] 大致内容
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- [ ] 可见性
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- [ ] 估算拉曼张量
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- [ ] 中文
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- [ ] 英文
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- [/] 估算拉曼张量
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- [x] 中文
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- [x] 英文
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- [ ] 调整语言
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- [ ] 填充分离 Si C 结果的数据,对称分布小量
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- [ ] 第一性原理计算
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- [ ] 中文
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- [ ] 英文
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- [ ] 调整语言
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- [ ] 附录
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- [ ] 分离 Si
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- [ ] 推导细节
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- [ ] 杂项
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- [ ] N#sub[C]C#sub[Si] 有什么好处?
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- [ ] 是否有其它需要研究的点缺陷?
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