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Table. 2.

The number of structures to obtain a force constant (FC) with various cutoff distance and FC order.


Material SrTiO3 BaTiO3 RbCaF3 CsSrF3
FC order 3rd 4th 3rd 4th 3rd 4th 3rd 4th
15 Bohr 209 6213 204 6504 209 6257 189 6067
10 Bohr 147 3616 143 3756 115 1703 84 949
7 Bohr 61 512 60 516 53 369 52 378
5 Bohr 12 39 12 39 12 41 12 41
New Phys.: Sae Mulli 2024;74:440~445 https://doi.org/10.3938/NPSM.74.440
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