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@@ -37,18 +37,15 @@ 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.
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.
We propose a method to estimate the magnitudes of the Raman tensors of these phonons based on symmetry analysis.
This approach is founded on the assumption that the change in polarizability induced by atomic displacements in 4H-SiC
is mainly determined by two factors: first- and second-nearest neighbors of the atom, and the symbol of charge corresponding to the atom,
all other factors (mass, bond length, etc.) contribute only a small value.
Consequently,
the phonon modes with the strongest Raman intensities can be predicted
prior to first-principles calculations and experiments,
and the Raman tensors of the calculated phonon modes can be estimated without additional first-principles computations.
Further details are provided in the appendix.
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).