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2025-05-26 11:50:07 +08:00
parent ad7d69da0b
commit bc2c067fc1
3 changed files with 24 additions and 11 deletions

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@@ -1,6 +1,8 @@
#import "@preview/physica:0.9.5": pdv, super-T-as-transpose
#show: super-T-as-transpose
#include "predmode.typ"
The center principle is to assign the Raman tensor (i.e., change of polarizability caused by atomic displacement)
to each atom in the unit cell.
This including the following steps:

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@@ -38,17 +38,17 @@ However, whether a mode is sufficiently strong to be experimentally visible
// TODO: maybe it is better to assign Raman tensor to each bond, instead of atom
We propose a method to estimate the magnitudes of the Raman tensors of these phonons by symmetry analysis.
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 $a_i$.
#include "predmode.typ"
This method relies on the following two assumptions:
firstly, the change of polarizability caused by the movement of the atom in different locations
is mainly determined by its first- and second-nearest neighbors,
and the farther neighbors have relatively small contributions.
Secondly, the change of polarizability caused by Si atom and C atom is roughly connected by the reversal of the charge,
other factors (mass, bond length, etc.) contribute only a small value.
Therefore, the vibration mode with the most intense Raman intensity
could be estimated before the first-principle calculation and experiment,
and the Raman tensors of the calculated phonon modes could also be estimated
without further first-principle calculations.
Please see appendix for details.
The Raman tensors and frequencies of the negligible-polar phonons were calculated using first-principles methods,
and the results are compared with experiment and theory (@table-nopol).
@@ -74,6 +74,17 @@ 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