Table 6 Comparison of this work to other first-principles studies of ferroelectrics, primarily perovskites.
From: An automatically curated first-principles database of ferroelectrics
Formula and Space Group | Â | a (Ă…) | b (Ă…) | c (Ă…) | Ps (ÎĽC/cm2) |
|---|---|---|---|---|---|
BaTiO3 (99) | ref. 87 | 4.005 | — | 4.210 | 43.5 |
ref. 88 | 4.000 | — | 4.216 | 47.0 | |
This work (1) | 4.000 | — | 4.224 | 46.7 | |
This work (2) | 4.001 | — | 4.215 | 45.9 | |
PbTiO3 (99) | ref. 88 | 3.844 | — | 4.767 | 125.5 |
This work (3) | 3.871 | — | 4.594 | 116.8 | |
LiNbO3 (161) | ref. 88 | 5.203 | — | 14.110 | 84.7 |
This work (4) | 5.216 | — | 14.116 | 84.5 | |
SrBi2Ta2O9 (36) | ref. 89 | 5.550 | 5.550 | 25.100 | 34.1 |
This work (5) | 5.602 | 5.614 | 25.520 | 36.9 | |
CdTiO3 (26) | ref. 90†| 5.250 | 5.387 | 7.570 | 21.0 |
This work (6) | 5.402 | 5.525 | 7.694 | 37.2 | |
CdTiO3 (33) | ref. 90†| 5.239 | 5.378 | 7.619 | 29.0 |
This work (7) | 5.360 | 5.494 | 7.812 | 34.8 | |
BiAlO3 (161) | ref. 91†| 3.840 (cubic) | — | — | 75.6 |
This work (8) | 3.844 (cubic) | — | — | 80.3 | |
KH2PO4 (43) | ref. 88 | 10.800 | 10.710 | 7.110 | 5.5 |
This work (9) | 10.730 | 10.652 | 7.105 | 5.2 |
