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陈浩南
2025-05-26 16:34:16 +08:00
parent 01d9c2c88e
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test-typst/section/perfect/non-polar/default.typ
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@@ -52,14 +52,16 @@ The Raman tensors and frequencies of the negligible-polar phonons were calculate
Calculated frequencies of these phonons are consistent with the experimental results
with a low-estimated error of about 2% to 5%, which might be due to the PBE functional used in the calculation (cite).
The Raman tensors of these phonons are also consistent with the experimental and theoretical results,
where E#sub[2] mode experimentally at 776 is the most intense phonon mode,
followed by four modes with lesser intensities
(E#sub[2] modes at 195.5 and 203.3, E#sub[1] mode at 269.7, A#sub[1] mode at 609.5).
The Raman scatter of the E#sub[1] mode calculately at 746.91 and E#sub[2] mode calculately at 756.25
are much weaker than the E#sub[2] mode calculated at 756.25 but located near it, according to our calculation,
thus it could not be distinguished from E#sub[2] mode calculated at 756.25,
where E#sub[2] mode experimentally at 776 cm#super[-1] (mode 8) is the most intense phonon mode,
followed by four modes visible in experiment with lesser intensities,
including E#sub[2] modes at 195.5 cm#super[-1] (mode 1) and 203.3 cm#super[-1] (mode 2),
E#sub[1] mode at 269.7 cm#super[-1] (mode 3), A#sub[1] mode at 609.5 cm#super[-1] (mode 6).
The Raman scatter of the E#sub[1] mode calculately at 746.91 cm#super[-1] (mode 7)
and E#sub[2] mode calculately at 756.25 cm#super[-1] (mode 9)
are much weaker than the most intense mode but located near it, according to our calculation,
thus it could not be distinguished from the most intense mode,
which explains why they are not observed in experiments.
Moreover, the A#sub[1] mode calculated at 812.87
Moreover, the A#sub[1] mode calculated at 812.87 cm#super[-1] (mode 10)
have a very weak Raman intensity in the basal plane (xx and yy, only 0.01)
but an observable intensity in the zz configuration (1.78).
Thus, this mode could not be observed in most Raman experiments (cite),