|
Calculated Infrared Wave Numbers (cm-1) of PrMnO3 along with their Eigen-vector Lengths representing Atomic Displacements for various Atoms |
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| Modes |
Wave-numbers |
Mn |
Mn |
Mn |
Pr |
Pr |
O1 |
O1 |
O2 |
O2 |
O2 |
|
|
|||||||||||
| B1u |
606 |
-0.02 |
-0.02 |
0.01 |
-0.10 |
0.95 |
0.11 |
-0.06 |
0.25 |
||
| 569 |
0.02 |
-0.53 |
0.03 |
0.01 |
-0.10 |
0.84 |
-0.04 |
-0.02 |
|||
| 485 |
0.08 |
-0.05 |
-0.27 |
-0.07 |
0.09 |
0.03 |
0.94 |
-0.16 |
|||
| 303 |
-0.19 |
0.01 |
-0.17 |
-0.35 |
-0.26 |
0.02 |
0.12 |
0.86 |
|||
| 205 |
0.95 |
0.01 |
0.20 |
-0.20 |
-0.05 |
-0.01 |
0.00 |
0.15 |
|||
| 141 |
-0.24 |
-0.25 |
0.76 |
-0.48 |
-0.01 |
-0.17 |
0.17 |
-0.12 |
|||
| 133 |
-0.07 |
0.81 |
0.23 |
-0.14 |
-0.04 |
0.50 |
0.08 |
-0.07 |
|||
| 0 |
0.00 |
0.00 |
0.47 |
0.76 |
0.00 |
0.00 |
0.26 |
0.36 |
|||
| B2u |
614 |
-0.01 |
-0.03 |
0.00 |
0.07 |
0.04 |
0.02 |
0.93 |
-0.25 |
0.14 |
0.00 |
| 571 |
0.02 |
-0.53 |
0.02 |
0.06 |
-0.06 |
0.00 |
-0.14 |
-0.01 |
0.83 |
-0.04 |
|
| 467 |
-0.01 |
-0.01 |
-0.03 |
-0.03 |
-0.30 |
-0.22 |
0.21 |
0.88 |
0.03 |
0.18 |
|
| 389 |
-0.04 |
0.00 |
0.10 |
-0.04 |
-0.07 |
0.96 |
0.01 |
0.19 |
0.01 |
0.12 |
|
| 290 |
-0.27 |
0.01 |
-0.08 |
-0.10 |
0.03 |
-0.08 |
-0.24 |
-0.15 |
0.02 |
0.91 |
|
| 223 |
-0.14 |
0.42 |
0.00 |
0.81 |
-0.32 |
0.01 |
-0.08 |
-0.06 |
0.17 |
0.02 |
|
| 201 |
0.93 |
0.10 |
0.19 |
0.06 |
-0.06 |
-0.01 |
-0.07 |
-0.05 |
0.03 |
0.28 |
|
| 177 |
-0.20 |
0.04 |
0.97 |
-0.07 |
-0.03 |
-0.12 |
0.00 |
-0.01 |
0.01 |
0.00 |
|
| 132 |
-0.02 |
0.56 |
-0.08 |
-0.56 |
-0.46 |
-0.01 |
0.01 |
-0.17 |
0.35 |
-0.10 |
|
| 0 |
0.00 |
0.47 |
0.00 |
0.00 |
0.76 |
0.00 |
0.00 |
0.26 |
0.36 |
0.00 |
|
|
B
3u
|
535 |
-0.25 |
0.07 |
-0.04 |
-0.21 |
-0.07 |
0.27 |
0.59 |
-0.49 |
0.46 |
-0.09 |
| 484 |
0.15 |
-0.05 |
0.10 |
-0.28 |
0.03 |
0.85 |
-0.21 |
-0.10 |
-0.33 |
0.09 |
|
| 431 |
-0.21 |
0.10 |
-0.04 |
-0.04 |
0.19 |
0.30 |
0.16 |
0.81 |
0.35 |
-0.04 |
|
| 343 |
-0.04 |
-0.53 |
-0.03 |
-0.20 |
0.22 |
-0.14 |
0.57 |
0.15 |
-0.45 |
0.25 |
|
| 315 |
0.05 |
0.82 |
-0.02 |
-0.12 |
0.13 |
-0.09 |
0.25 |
0.01 |
-0.31 |
0.35 |
|
| 244 |
-0.25 |
-0.14 |
-0.01 |
0.21 |
-0.19 |
0.07 |
-0.16 |
-0.05 |
0.24 |
0.86 |
|
| 181 |
-0.26 |
0.03 |
0.95 |
0.14 |
0.05 |
-0.03 |
0.06 |
0.00 |
-0.07 |
-0.05 |
|
| 131 |
-0.06 |
-0.03 |
-0.06 |
0.12 |
0.93 |
0.00 |
-0.19 |
-0.24 |
0.15 |
0.06 |
|
| 106 |
0.71 |
-0.06 |
0.29 |
-0.40 |
0.05 |
-0.15 |
0.02 |
0.06 |
0.41 |
0.21 |
|
| 0 |
0.47 |
0.00 |
0.00 |
0.76 |
0.00 |
0.26 |
0.36 |
0.00 |
0.00 |
0.00 |
|
|
|
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|
Gupta and Tripathi PMC Physics B 2008 1:9 doi:10.1186/1754-0429-1-9 |
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