CASTEP linear optical property calculation with scissor correction
Zr-UiO-66 hydroxylated perfect-crystal model · Model
Optical spectra shifted by scissor operator based on experimental Zr-UiO-66 band gap of 4.07 eV.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Absorption band energy range | 4.07 to 50 eV | — | — | Text Range | 7123 · III.F · Fig. 7f |
| Static real dielectric function epsilon1(0) | epsilon1(0) = 2.2 | — | — | Text Rounded Reported | 7122 · III.F · Fig. 7a |
| Maximum absorption coefficient relative to ZrO2 | only 30% of corresponding oxide ZrO2 | 0.3 fraction of ZrO2 | — | Text Rounded Reported | 7124 · IV |
| Real optical conductivity major peak energies | 5.3, 6.7, 8.9, 15.2, and 33.7 eV | — | — | Text Rounded Reported | 7122 · III.F · Fig. 7d |
| Reflectivity relative to ZrO2 | only 10% of corresponding oxide ZrO2 | 0.1 fraction of ZrO2 | — | Text Rounded Reported | 7124 · IV |
| Reflectivity R(0) | R(0) = 0.039 | — | — | Text Exact Reported | 7122 · III.F · Fig. 7b |
| Refractive index at infinite wavelength n(0) | n(0) = 1.5 | — | — | Text Rounded Reported | 7122 · III.F · Fig. 7a |