LO/TO splitting in SCPH calculation #97
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Seonghyeonkweon
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If you compare phonon dispersion curves obtained using Another way is to compute the dot products (and cross products) of the phonon polarization vector and the momentum vector. If a phonon mode is transverse, you will have a large cross-product value and a small dot product. For a longitudinal mode, the magnitude of the dot product is larger. |
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First of all, thank you for providing a good phonon calculation system.
I am asking because of an unresolved problem during perovskite scph phonon calculation. (The model is BaTiO3.)
We aim to calculate the Curie temperature after obtaining each frequency value by performing LO and TO spliting through SCPH calculation.
We have confirmed that there are countless eigenvalues values in scph_band .

However, it is difficult to distinguish between LO and TO values among these many values.
Do you have any idea how to tell LO/TO apart?
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