Table 1. Tabulated Chemical Potential Limits as Calculated with the HSE06 Hybrid Functional Together with Their Associated Spacegroup Symmetry and Structural Relaxation Parametersa,b.
| limit | spacegroup | k-point mesh | ΔHf (eV) |
|---|---|---|---|
| TiN | Fm3̅m | 8 × 8 × 8 | –3.49 (−3.50) |
| Ti2N | P42/mnm | 5 × 5 × 8 | –4.07 (N/A) |
| NO2 | R3̅ | 4 × 4 × 4 | –0.26 (N/A) |
| N2O5 | Cm | 5 × 5 × 4 | –0.13 (N/A) |
| Nb2O5 | I4/mmm | 2 × 2 × 2 | –18.48 (−19.69) |
| NbO2 | C2/c | 3 × 3 × 3 | –7.64 (−8.24) |
| NbO | Pm3m | 6 × 6 × 6 | –4.10 (−4.35) |
| Ta2O5 | I41/amd | 6 × 6 × 1 | –20.31 (−21.21) |
a
All k-point meshes are Γ-centered.
b
The calculated enthalpies of formation ΔHf for the relaxed structures are also tabulated with experimental values126 in parentheses.