Table. 3 Comparison of enthalpy values (in kJ mol−1) from ML predictions, experimental measurements, and DFT calculations, considering variations in crystal symmetries, Hubbard U (in eV) and \(\frac{1}{2}{E}_{{O}_{2}}\) values
Formula | U | Pred. Vieten \(\Delta {h}_{o,{\rm{pred}}}\) δ=0.5 | Exp. \(\Delta {h}_{o,\exp }\) | DFT ortho → trigonal \(\Delta {h}_{o,{\rm{DFT}},{\rm{o}}-{\rm{t}}}\) Θ= 4/24 δ = 0.5 | DFT ortho → ortho \(\Delta {h}_{o,{\rm{DFT}},{\rm{o}}}\) Θ= 4/24 δ = 0.5 | ||
|---|---|---|---|---|---|---|---|
\(\frac{1}{2}{E}_{{O}_{2}}\)PBE | \(\frac{1}{2}{E}_{{O}_{2}}\)corr | \(\frac{1}{2}{E}_{{O}_{2}}\)PBE | \(\frac{1}{2}{E}_{{O}_{2}}\)corr | ||||
Oxidized: Ba0.875Ca0.125Zr0.875Mn0.125O₃ Reduced: Ba0.875Ca0.125Zr0.875Mn0.125O₃−δ | 2 | 457 | 305 | 497.958 | 536.934 | 466.440 | 505.416 |
3.9 | 478.554 | 517.530 | |||||
