Table 3. Raman tensor elements obtained from modeling the polarization dependence of the experimental Raman scattering intensity and from ab-initio calculations, normalized to a value of 1000 for the highest Raman polarizability.
Phonon mode | Experiment |
Theory |
||||||
---|---|---|---|---|---|---|---|---|
a | b | c | d | a | b | c | d | |
19 | −59 | 14 | 13 | 79 | −70 | 21 | 9 | |
100 | 146 | 119 | 0 | 142 | 214 | 150 | −34 | |
187 | 445 | 311 | 27 | 154 | 431 | 272 | −16 | |
111 | 147 | 135 | 128 | 124 | 113 | 154 | 146 | |
441 | 111 | 320 | −5 | 479 | 12 | 349 | −18 | |
357 | 289 | 338 | 158 | 320 | 358 | 293 | 146 | |
47 | −300 | 327 | −52 | 31 | −369 | −241 | 9 | |
59 | 393 | 240 | −135 | 55 | 414 | 53 | −164 | |
408 | 77 | 118 | 325 | 468 | 61 | 21 | 364 | |
1000 | 353 | 0 | −283 | 1000 | 248 | −191 | −409 |
Experimental values for c are given as positive values, but may as well be negative from experimental results.