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@@ -1,6 +1,8 @@
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#import "@preview/physica:0.9.5": pdv, super-T-as-transpose
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#show: super-T-as-transpose
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#include "predmode.typ"
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The center principle is to assign the Raman tensor (i.e., change of polarizability caused by atomic displacement)
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to each atom in the unit cell.
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This including the following steps:
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@@ -38,17 +38,17 @@ However, whether a mode is sufficiently strong to be experimentally visible
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// TODO: maybe it is better to assign Raman tensor to each bond, instead of atom
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We propose a method to estimate the magnitudes of the Raman tensors of these phonons by symmetry analysis.
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The method only takes the vibration directions of each atom in each phonon mode,
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leaving the amplitudes unconsidered (see appendix for details),
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and the result was summarized in @table-predmode.
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In the Raman tensors in @table-predmode,
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$a_i$ corresponding to the change of polarizability caused by movement of the Si atoms in A and C layers,
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$epsilon_i$, $eta_i$ and $eta_i$ corresponding to the difference between different bilayers and different atoms.
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Due to the similarity of environment in different bilayers and around different atoms,
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the absolute values of $epsilon_i$, $eta_i$ and $zeta_i$ are expected to be much smaller than that of $a_i$,
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thus the Raman tensors containing $a_i$ are expected to be much larger than those not containing $a_i$.
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#include "predmode.typ"
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This method relies on the following two assumptions:
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firstly, the change of polarizability caused by the movement of the atom in different locations
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is mainly determined by its first- and second-nearest neighbors,
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and the farther neighbors have relatively small contributions.
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Secondly, the change of polarizability caused by Si atom and C atom is roughly connected by the reversal of the charge,
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other factors (mass, bond length, etc.) contribute only a small value.
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Therefore, the vibration mode with the most intense Raman intensity
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could be estimated before the first-principle calculation and experiment,
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and the Raman tensors of the calculated phonon modes could also be estimated
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without further first-principle calculations.
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Please see appendix for details.
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The Raman tensors and frequencies of the negligible-polar phonons were calculated using first-principles methods,
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and the results are compared with experiment and theory (@table-nopol).
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@@ -74,6 +74,17 @@ The peek at 796 and 980 are caused by strong-polar phonons which will be discuss
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Besides, there are small peeks at xxx,
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which could not be explained in perfect 4H-SiC and will be discussed in the next section.
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The method only takes the vibration directions of each atom in each phonon mode,
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leaving the amplitudes unconsidered (see appendix for details),
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and the result was summarized in @table-predmode.
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In the Raman tensors in @table-predmode,
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$a_i$ corresponding to the change of polarizability caused by movement of the Si atoms in A and C layers,
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$epsilon_i$, $eta_i$ and $eta_i$ corresponding to the difference between different bilayers and different atoms.
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Due to the similarity of environment in different bilayers and around different atoms,
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the absolute values of $epsilon_i$, $eta_i$ and $zeta_i$ are expected to be much smaller than that of $a_i$,
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thus the Raman tensors containing $a_i$ are expected to be much larger than those not containing $a_i$.
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// TODO: 将一部分 phonons 改为 phonon modes
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// 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。
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// 也就是说,简并的里面有两个或者无数个 phonon,但只有一个 mode
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