Table 1.
Optimized lattice parameters a0 (Å) and cell volume V0 (Å3) of BaZr-xTixO3.
| Composition | Symmetry | Function | a0 (Å) | V0 (Å3) | Remarks |
|---|---|---|---|---|---|
| Pure BaZrO3 | Pm3m | GGA | 4.26 | 77.30 | Cal16. |
| Pm3m | – | 4.19 | 73.61 | Expt23. | |
| Pm3m | GGA | 4.223 | 73.5 | Cal19. | |
| Pm3m | – | 4.191 | – | Expt25. | |
| Pm3m | – | 4.192 | 73.66 | Expt26. | |
| Pm3m | LDA | 4.154 | 71.68 | Cal30. | |
| Pm3m | LDA | 4.16 | 72.30 | Cal20. | |
| Pm3m | GGA | 4.25 | 77.27 | This work | |
| BaZr0.75Ti0.25O3 | P4/mm | GGA |
a = b = 8.42 c = 4.23 |
300.63 | This work |
| BaZr0.5Ti0.5O3 | P4/mm | GGA |
a = b = 4.18 c = 8.27 |
290.04 | This work |
| BaZr0.25Ti0.75O3 | P4/mm | GGA |
a = b = 8.21 c = 4.12 |
278.41 | This work |