Periodic DFT with FHI-aims; PBEsol geometry optimisation and HSE06 electronic structure
DFT model of TTFTP-La MOF · Model
872-atom unit cell; La(III) closed-shell; k-grid 1x1x1 optimisation and 3x3x3 single-point; ZORA scalar relativistic correction.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Calculated HSE06 band gap | 1.47 eV | — | — | Text Exact Reported | 65 · main text · Figure 3 |
| Band dispersion along reciprocal directions | flat bands along main reciprocal directions including the pi-pi TTF pathway | — | — | Text Qualitative | 65 · main text · Figure 3a |
| Frontier-orbital localisation | VBM localized in TTF moiety; CBM distributed over phenylphosphonate group | — | — | Text Qualitative | 65 · main text · Figure 3b |