Table 1 Raman tensors obtained via APR scattering spectra and first-principle calculation
Mode | Experimental | Calculated |
|---|---|---|
\( {A}_g^1 \) | / | \( \left(\begin{array}{ccc}0.064{e}^{i0.24\pi }& 0& 0\\ {}0& 0.025{e}^{i0.05\pi }& 0\\ {}0& 0& 0.033\bullet {e}^{i0.01\pi}\end{array}\right) \) |
a1/c1 = 3.33 | a1/c1 = 1.94 | |
b1/c1 = 0.21 | b1/c1 = 0.76 | |
\( {\varphi}_{a_1{c}_1}=0.23\uppi \) | \( {\varphi}_{a_1{c}_1}=0.23\uppi \) | |
\( {\varphi}_{b_1{c}_1}=0 \) | \( {\varphi}_{b_1{c}_1}=0.03\uppi \) | |
B2g | / | \( \left(\begin{array}{ccc}0& 0& 0.08\\ {}0& 0& 0\\ {}0.08& 0& 0\end{array}\right) \) |
d | d = 0.08 | |
\( {B}_{3g}^1 \) | / | \( \left(\begin{array}{ccc}0& 0& 0\\ {}0& 0& 0.03\\ {}0& 0.03& 0\end{array}\right) \) |
f | f = 0.03 | |
\( {A}_g^2 \) | / | \( \left(\begin{array}{ccc}0.43{e}^{i0.29\pi }& 0& 0\\ {}0& 0.0045{e}^{i0.04\pi }& 0\\ {}0& 0& 0.28{e}^{i0.3\pi}\end{array}\right) \) |
a2/c2 = 1.39 | a2/c2 = 1.54 | |
b2/c2 = 0.45 | b2/c2 = 0.016 | |
\( {\varphi}_{a_2{c}_2}=0.44\uppi \) | \( {\varphi}_{a_2{c}_2}=0.01\uppi \) | |
\( {\varphi}_{b_2{c}_2}=0.28\uppi \) | \( {\varphi}_{b_2{c}_2}=0.26\uppi \) |