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陈浩南
2025-05-26 12:14:10 +08:00
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test-typst/section/perfect/non-polar/default.typ
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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 // 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. We propose a method to estimate the magnitudes of the Raman tensors of these phonons based on symmetry analysis.
This method relies on the following two assumptions: This approach is founded on the assumption that the change in polarizability induced by atomic displacements in 4H-SiC
firstly, the change of polarizability caused by the movement of the atom in different locations is mainly determined by two factors: first- and second-nearest neighbors of the atom, and the symbol of charge corresponding to the atom,
is mainly determined by its first- and second-nearest neighbors, all other factors (mass, bond length, etc.) contribute only a small value.
and the farther neighbors have relatively small contributions. Consequently,
Secondly, the change of polarizability caused by Si atom and C atom is roughly connected by the reversal of the charge, the phonon modes with the strongest Raman intensities can be predicted
other factors (mass, bond length, etc.) contribute only a small value. prior to first-principles calculations and experiments,
Therefore, the vibration mode with the most intense Raman intensity and the Raman tensors of the calculated phonon modes can be estimated without additional first-principles computations.
could be estimated before the first-principle calculation and experiment, Further details are provided in the appendix.
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, 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). and the results are compared with experiment and theory (@table-nopol).