Predicted powder colour (sRGB hex and CIE L*a*b* under D65) for eight known pigments under five band-gap treatments, plus five YInMn-family cells. One row per pigment and method, with the gap that method used and the measured gap. ABACUS v3.10.1 LCAO (DZP) with PYATB independent-particle optics, Kubelka-Munk with a 1 micron scattering length.
| hex | lab_a | lab_b | lab_l | gap_ev | method | pigment |
|---|---|---|---|---|---|---|
| #924d00 | 24.2 | 56.6 | 40.2 | 1.679 | PBE, no correction | TiO2 |
| #fffffe | -0.4 | 0.7 | 100 | 3.03 | Shifted to measured gap | TiO2 |
| #fffffd | -0.5 | 0.8 | 100 | 3.014 | Shifted by HSE06 - PBE | TiO2 |
| #fffffe | -0.4 | 0.7 | 100 | 3.013 | HSE06 direct | TiO2 |
| #fffffc | -0.8 | 1.3 | 100 | 2.99 | Dielectric-dependent hybrid | TiO2 |
| #423a2f | 1.3 | 8 | 24.9 | 1.335 | PBE, no correction | ZnSe |
| #f7ff9c | -20.6 | 49 | 99.6 | 2.7 | Shifted to measured gap | ZnSe |
| #fff400 | -11.8 | 107.6 | 95.3 | 2.43 | Shifted by HSE06 - PBE | ZnSe |
| #fff500 | -11.9 | 101.1 | 95.5 | 2.429 | HSE06 direct | ZnSe |
| #faff63 | -24.4 | 73.5 | 99.1 | 2.595 | Dielectric-dependent hybrid | ZnSe |
| #3d352c | 1.4 | 6.8 | 22.8 | 1.273 | PBE, no correction | CdS |
| #fff400 | -11.8 | 112.3 | 95.2 | 2.42 | Shifted to measured gap | CdS |