Table 1 Lattice constants, polarization, and bandgap of eight selected supertetragonal perovskites
From: Accelerated discovery of supertetragonal perovskites with giant polarization via machine learning
Formula | Magnetic ordering | a (Å) | c (Å) | c/a | MM (µB) | Polarization (μC/cm2) | Eg (eV) (PBE) | Eg (eV) (HSE) |
|---|---|---|---|---|---|---|---|---|
CaSnO3 | — | 3.823 | 5.077 | 1.328 | — | 103.248 | 1.21 | 2.99 |
SrPbO3 | — | 4.004 | 5.401 | 1.349 | — | 99.860 | \ | 1.14 |
CaWO3 | — | 3.668 | 4.996 | 1.362 | — | 117.438 | \ | 0.44 |
EuPbO3 | G-AFM | 3.986 | 5.484 | 1.376 | 6.557 | 98.095 | \ | 0.78 |
A-AFM | 3.988 | 5.490 | 1.377 | 6.556 | 105.186 | \ | 0.58 | |
EuSnO3 | FM | 3.911 | 5.120 | 1.309 | 6.701 | 90.996 | \ | 1.20 |
A-AFM | 3.910 | 5.120 | 1.310 | 6.702 | 95.255 | \ | 1.23 | |
SnFeO3 | G-AFM | 3.656 | 4.835 | 1.322 | 3.468 | 126.013 | \ | \ |
C-AFM | 3.660 | 4.823 | 1.318 | 3.403 | 138.627 | \ | \ | |
CaTaO3 | FM | 3.740 | 5.022 | 1.343 | 0.458 | 126.249 | \ | \ |
A-AFM | 3.790 | 4.908 | 1.295 | 0.371 | 127.779 | \ | \ | |
BiVO3 | FM | 3.787 | 4.748 | 1.254 | 1.683 | 124.633 | \ | \ |
A-AFM | 3.777 | 4.760 | 1.260 | 1.662 | 124.166 | \ | 0.68 |
