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. 2022 Sep 20;12(41):26588–26595. doi: 10.1039/d2ra04860d

Calculated elastic constants of the α-quartz and α-cristobalite phases of BeF2, and the rutile phase of ZnF2.

System Phase Approach Elastic constants (GPa)
C 11 C 12 C 13 C 14 C 33 C 44 C 66
BeF2 α-Quartz LDA 46.975 14.223 12.067 −6.401 75.287 31.745
PBE_sol 42.278 4.991 3.760 −9.077 53.009 30.548
α-Cristobalite LDA 33.309 7.300 −5.087 22.487 35.810 13.731
PBE_sol 32.589 4.839 −5.336 24.412 37.813 16.078
ZnF2 Rutile LDA 139.442 121.550 109.127 220.673 36.583 91.826
PBE_sol 128.470 98.717 94.547 200.902 35.523 83.001
Expt.33 125.5 91.8 83.0 192.2 39.5 80.7