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 | |||