Research Article
Effect of Fe Concentration on Fe-Doped Anatase TiO2 from GGA + U Calculations
Table 1
Optimized lattice parameters, average bond lengths, and volume difference (
) of TiO
2 doped with various concentrations of Fe.
| | Fe (at.%) | Lattice parameters (Å) | Bond lengths (Å) | (%) | | | | Ti−O1st | Ti–O2nd | Fe–O1st | Fe–O2nd |
| | 0.00 | 3.778 | 3.778 | 9.549 | 1.931 | 1.986 | | | | | 2.08 | 3.771 | 3.771 | 9.489 | 1.930 | 1.976 | 1.877 | 1.885 | −1.00 | | 4.17 | 3.759 | 3.732 | 9.591 | 1.923 | 1.992 | 1.891 | 1.903 | −1.28 | | 6.25 | 3.761 | 3.761 | 9.376 | 1.929 | 1.974 | 1.882 | 1.876 | −2.67 |
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