DFT band structure and stacking calculations
Cu-HHTP DFT model · Model
VASP 6.2.1; PBE + D3BJ for stacking offsets; HSE06 screened hybrid for band energies; non-collinear spins and spin-orbit coupling included for Cu2+.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Cu band energetic isolation | approx 1.1 eV | — | — | Text Approximate | p005 · Results and Discussion · Figure 5 |
| flat Cu band above Fermi level | 2.5 eV above Fermi level | — | — | Text Approximate | p005 · Results and Discussion · Figure 5 |
| Cu-HHTP band gap along ALHA | 0.13 eV | — | — | Text Exact Reported | p005 · Results and Discussion · Figure 5 |
| Cu-HHTP band gap along GMKG | 0.49 eV | — | — | Text Exact Reported | p005 · Results and Discussion · Figure 5 |
| Cu-HHTP band gap along KH | 0.08 eV | — | — | Text Exact Reported | p005 · Results and Discussion · Figure 5 |
| Cu-HHTP minimum band gap along ML | 0.07 eV | — | — | Text Exact Reported | p005 · Results and Discussion · Figure 5 |
| Cu-HHTP HHTP-to-Cu localised band gap | approx 0.4 eV | — | — | Text Approximate | p005 · Results and Discussion · Figure 5 |
| Cu-HHTP most stable xy offset | (0 Angstrom, 2 Angstrom) | — | — | Text Exact Reported | p011 / SI p.S10 · S7 · Figure S8 |
| 400 nm excitation energy | 3.1 eV | — | — | Text Rounded Reported | p005 · Results and Discussion · Figure 5 |
| HHTP band above Fermi level | approx 3.0 eV above Fermi level | — | — | Text Approximate | p005 · Results and Discussion · Figure 5 |
| DFT fixed c-axis interlayer distance | 3.2 Angstrom | — | — | Text Exact Reported | p011 / SI p.S10 · S7 |
| Cu-HHTP magnetic dipole x component at stable offset | 0.27 | — | — | Text Exact Reported | p011 / SI p.S10 · S7 · Figure S10 |
| Cu-HHTP magnetic dipole y component at stable offset | -1.6 | — | — | Text Exact Reported | p011 / SI p.S10 · S7 · Figure S10 |
| Cu-HHTP magnetic dipole z component at stable offset | -2.8 | — | — | Text Exact Reported | p011 / SI p.S10 · S7 · Figure S10 |