Table. 1.

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
New Phys.: Sae Mulli 2022;72:336~341 https://doi.org/10.3938/NPSM.72.336
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