Table 2 The phase transition temperatures of BaTiO3 obtained by effective Hamiltonian56,57, second principles58, reactive force field (ReaxFF)61, specialized machine learning potential (MLIP)54 and experiments63. The size of the supercell is also displayed. \({T}_{{{{\rm{c}}}},\,{{{\rm{R}}}}-{{{\rm{O}}}}}\), \({T}_{{{{\rm{c}}}},\,{{{\rm{O}}}}-{{{\rm{T}}}}}\), and \({T}_{{{{\rm{c}}}},\,{{{\rm{T}}}}-{{{\rm{C}}}}}\) are the phase transition temperatures of rhombohedral–orthorhombic, orthorhombic–tetragonal, and tetragonal–cubic, respectively
Method | \({T}_{c,\,{{{\rm{R}}}}-{{{\rm{O}}}}}\) (K) | \({T}_{c,\,{{{\rm{O}}}}-{{{\rm{T}}}}}\) (K) | \({T}_{c,\,{{{\rm{T}}}}-{{{\rm{C}}}}}\) (K) |
|---|---|---|---|
This work (10 × 10 × 10) | 145 | 205 | 285 |
Effective Hamiltonian (16 × 16 × 16)56 | 119 | 158 | 257 |
Effective Hamiltonian* (12 × 12 × 12)57 | 150 ± 10 | 195 ± 5 | 265 ± 5 |
Second Principles (16 × 16 × 16)58 | 140 | 180 | 224 |
ReaxFF (6 × 6 × 6)61 | N.A. | N.A. | 240 |
MLIP (4 × 4 × 4)54 | 18.6 | 91.4 | 182.4 |
Experiments63 | 183 | 278 | 403 |
