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Computed surface energy of SrTiO3 in units of eV/surface (1×1) unit cell and J m−2 (see text) and the minimum band gap of the slab system with either the SrO or TiO2 termination at static conditions.
| functional | γ (eV/1×1) | γ (J m−2) | ESrOg (eV) | ETiO2g (eV) |
|---|---|---|---|---|
| LDA | 1.28 | 1.33 | 1.69 | 0.87 |
| PBE | 0.99 | 1.03 | 1.68 | 0.99 |
| PBE-D3 | 1.23 | 1.28 | 1.72 | 0.94 |
| PBEsol | 1.13 | 1.18 | 1.64 | 0.95 |
| BLYP | 2.11 | 2.20 | 1.81 | 0.99 |
| BLYP-D3 | 2.53 | 2.64 | 1.82 | 0.91 |
