Table 2 Structural information on SrTiO3, Sr2Ti6O13 and SrTi11O20 and their band gaps.
|  | Space Group | XC- functional | Lattice Parameters a, b, c [Å] | α, β, γ [o] | Band gap [eV] | References |
|---|---|---|---|---|---|---|
SrTiO3 | Pm-3m | HSE06 | 3.88, 3.88, 3.88 | 90, 90, 90 | 3.35 | This study |
cubic | experiment | 3.90, 3.90, 3.90 | 90, 90, 90 | 3.25 | ||
Sr2Ti6O13 | C2/m | HSE06 | 14.45, 3.85, 9.02 | 90, 97.4, 90 | 0 | This study |
monoclinic | experiment | 15.25, 3.77, 9.16 | 90, 99.2, 90 | NA | ||
SrTi11O20 | P-1 | HSE06 | 7.09, 7.63, 13.03 | 90.1, 93.1, 104.0 | 0 | This study |
triclinic | experiment | 7.13, 7.66, 13.16 | 90.2, 92.8, 103.9 | NA |
