The lattice constants and the band gap of SnO2 obtained by using various methods. Eg and Eg(NSCF) represent the band gap obtained by using self-consistent field and non-self-consistent calculation, respectively. The experimental lattice constants and the band gap were collected from Refs.[24,25].
| a (Å) | b (Å) | c (Å) | Eg (eV) | Eg(NSCF) (eV) | Note |
|---|---|---|---|---|---|
| 4.709 | 4.709 | 3.179 | 1.296 | 3.321 | LDA |
| 4.737 | 4.737 | 3.185 | 3.596 | - | Expt. |
| 4.757 | 4.757 | 3.193 | 2.893 | - | HSE06 |
| 4.818 | 4.818 | 3.230 | 0.783 | 2.470 | PBE |
| 4.847 | 4.847 | 3.275 | 0.678 | 1.971 | vdW-DF |
| 4.854 | 4.854 | 3.241 | 0.675 | 2.261 | revPBE |
| 4.864 | 4.864 | 3.299 | 0.424 | 1.662 | vdW-DF2 |
| 4.867 | 4.867 | 3.245 | 0.636 | 2.182 | RPBE |