Table 1 Measured phonon frequencies of the Pnma phase at ambient pressure compared with those obtained by DFT calculation.
From: Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO3
Point group representation | Theoretical, ωt (cm−1) | Experimental, ωe (cm−1) | |
|---|---|---|---|
T = 300 K | T = 10 K | ||
Ag | 148.603 | 127.6 | 149.0 |
Ag | 164.414 | 156.0 | 164.7 |
B2g | 169.617 | ||
B2g | 177.856 | ||
B1g | 180.792 | 177.0 | 182.3 |
B3g | 188.230 | ||
B1g | 207.744 | ||
B2g | 215.616 | ||
Ag | 243.068 | 237.7 | 245.9 |
Ag | 253.075 | 251.0 | 257.1 |
B3g | 273.156 | ||
B1g | 300.174 | 286.0 | 297.9 |
Ag | 307.179 | ||
B2g | 323.023 | ||
B3g | 388.169 | ||
B2g | 390.003 | 396.5 | |
Ag | 398.642 | 400.0 | 404.1 |
B2g | 403.446 | 412.2 | |
B1g | 726.903 | ||
B3g | 727.503 | ||
Ag | 735.509 | ||
B1g | 761.727 | ||
B2g | 769.599 | ||
B3g | 776.737 | ||
