Review Article
Doping of Polymorphs for Altered Optical and Photocatalytic Properties
Table 1
Crystalline lattice parameters, bulk modulus (B), and band gap
of TiO
2 polymorphs. HF: Hartree-Fock, PBE [
18], BLYP [
19,
20], B3LYP [
21,
22], OLCAO: Orthogonalized Linear Combination of Atomic Orbitals, FLAPW: full potential linearized augmented plane wave method.
| | a (Å) | b (Å) | c (Å) | B (GPa) | (eV) | Notes | Ref. |
| Rutile P42/mnm | 4.634 | — | 2.963 | 204 | — | PBE | [23] | 4.546 | — | 2.925 | 249 | — | LDA | [23] | 4.679 | — | 2.985 | 200 | — | BLYP | [23] | 4.58666 | — | 2.95407 | — | — | neutron | [24] | 4.5929 | — | 2.9591 | — | — | X-ray | [25] | | | | 209.34 | 1.78 | OLCAO | [26] | 4.568 | — | 2.926 | — | 1.68 | LDA | [27] | 4.579 | — | 2.989 | — | — | HF | [28] | 4.548 | — | 2.944 | — | — | LDA | [28] | 4.623 | — | 2.987 | — | — | GGA | [28] | 4.567 | — | 2.932 | — | 2.00 | LDA | [10] | 4.594 | — | 2.959 | — | 1.9 | GGA | [29] | 4.653 | — | 2.965 | 240 | 2.0 | LDA | [30] | 4.5729 | — | 2.9511 | 206 | 3.05 | OL-LDA | [31] | — | — | — | — | 3.24 | B3LYP | [32] | — | | — | — | 2.0 | LDA | [33] | — | — | — | 210 | — | — | [34] | — | — | — | — | 3.0 | — | [35] | — | — | — | — | 3.07 | 13% HF | [36] | — | — | — | — | — | — | | Anatase I41/amd | 3.786 | — | 9.737 | 176 | — | PBE | [23] | 3.735 | — | 9.534 | 199 | — | LDA | [23] | 3.828 | — | 9.781 | 178 | — | BLYP | [23] | 3.78216 | — | 9.50226 | — | — | neutron | [24] | 3.692 | — | 9.851 | — | 2.00 | FLAPW | [33] | 3.783 | — | 9.514 | — | — | X-ray | [25] | | | | 272.11 | 2.04 | OLCAO | [26] | — | — | — | 200.2 | | B3LYP | [32] | — | — | — | — | 3.26 | LO-LDA | [37] | | — | — | 179 | — | — | [38] | — | — | — | — | 3.34 | — | [39] | — | — | — | — | 3.58 | 13% HF | [36] | | — | — | — | | | | Brookite Pbca | 9.184 | 5.447 | 5.145 | — | | X-ray | [40] | | | | 137.32 | 2.2 | OLCAO | [26] | 9.276 | 5.502 | 5.197 | 220 | 3.78 | B3LYP | [32] | — | — | — | 255 | — | — | [41] | — | — | — | — | 3.4 | — | [39] |
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