Table 8. Variations of Vibrational Frequencies (in cm–1) with Pressure (GPa) for N = 3 and N = 6 Parametersa.
N = 3 |
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freq | symm | g̃iij | ![]() |
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346.9 | T2u | –10.5 | 2.39 | –0.19 | 0.18 | 2.58 |
517.5 | T2g | –34.5 | 1.98 | 0.38 | 0.59 | 1.59 |
611.3 | T1u | –37.0 | 1.14 | 0.5 | 0.64 | 0.63 |
662.4 | Eg | –76.5 | 1.92 | 1.22 | 1.31 | 0.70 |
771.2 | A1g | –98.5 | 2.38 | 1.62 | 1.70 | 0.76 |
978.5 | T1u | –108.5 | 0.65 | 2.15 | 1.87 | –1.50 |
N = 6 |
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freq | symm | g̃iij | ![]() |
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346.9 | T2u | –10.5 | 1.83 | –0.12 | 0.15 | 1.95 |
517.5 | T2g | –34.5 | 1.55 | 0.31 | 0.47 | 1.24 |
611.3 | T1u | –37.0 | 1.00 | 0.37 | 0.50 | 0.63 |
662.4 | Eg | –76.5 | 1.65 | 0.96 | 1.04 | 0.70 |
771.2 | A1g | –98.5 | 1.87 | 1.29 | 1.35 | 0.58 |
978.5 | T1u | –108.5 | 1.14 | 1.61 | 1.48 | –0.47 |
Freq and symm refer to normal mode frequencies (in cm–1) and symmetries, respectively. g̃iij represents the cubic force constant (in cm–1). cur and rel subscripts indicate the curvature and relaxation terms, while anal and num superscripts refer to the calculation approaches.