Table 2. Convergence of the Calculated Hyperfine Constants of 14N Nuclear Spins with Various Sizes of Supercellsa.
| size | Axx (MHz) | Ayy (MHz) | Azz (MHz) |
|---|---|---|---|
| 5 × 5 | 79.65 | 83.02 | 148.73 |
| 5 × 5 SL | 81.09 | 84.60 | 150.20 |
| 5 × 5 GW SL 150 eV | 83.81 | 87.72 | 151.78 |
| 5 × 5 GW SL 250 eV | 83.85 | 87.63 | 151.83 |
| 6 × 6 | 81.63 | 85.03 | 150.61 |
| 7 × 7 | 82.28 | 85.70 | 151.25 |
| 8 × 8 | 82.78 | 86.22 | 151.73 |
| 9 × 9 | 82.99 | 86.44 | 151.95 |
a
We provide QPGW calculation in the 5 × 5 single-layer supercell labeled as 5 × 5 GW SL compared to the 5 × 5 HSE DFT single-layer data labeled as 5 × 5 SL. For the QPGW calculations we also provide the plane wave cutoff in eV unit used in the GW procedure. The other data are from HSE DFT calculations.