Table 1. Comparison of Core Electron Binding Energies, Extrapolated to the Infinite Supercell Limit, from Equation 1 and Equation 3a.
|
EB (PBE) |
EB (SCAN) |
||||||
|---|---|---|---|---|---|---|---|
| Solid | Core level | Eq 1 | Eq 3 | diff. | Eq 1 | Eq 3 | diff. |
| Li | Li 1s | 54.64 | 54.64 | 0.00 | 54.88 | 54.87 | 0.01 |
| Be | Be 1s | 111.43 | 111.48 | –0.05 | 111.88 | 111.91 | –0.03 |
| Na | Na 1s | 1, 069.67 | 1, 069.68 | –0.01 | 1, 071.56 | 1, 071.59 | –0.03 |
| Na | Na 2p | 30.57 | 30.58 | –0.01 | 30.65 | 30.66 | –0.01 |
| Mg | Mg 1s | 1, 300.88 | 1, 300.89 | –0.01 | 1, 303.25 | 1, 303.26 | –0.01 |
| Mg | Mg 2p | 49.44 | 49.44 | 0.00 | 49.69 | 49.74 | –0.05 |
| Graphite | C 1s | 283.63 | 283.44 | 0.19 | 284.44 | 284.19 | 0.25 |
| BeO | Be 1s | 110.45 | 110.44 | 0.01 | 110.79 | 110.78 | 0.01 |
| BeO | O 1s | 528.20 | 528.18 | 0.02 | 528.86 | 528.83 | 0.03 |
| hex-BN | B 1s | 187.73 | 187.73 | 0.00 | 188.42 | 188.44 | –0.02 |
| hex-BN | N 1s | 395.75 | 395.71 | 0.04 | 396.39 | 396.36 | 0.03 |
| Diamond | C 1s | 283.97 | 283.80 | 0.17 | 284.43 | 284.36 | 0.07 |
| beta-SiC | Si 2p | 98.76 | 98.72 | 0.04 | 99.24 | 99.19 | 0.05 |
| beta-SiC | C 1s | 280.93 | 280.92 | 0.01 | 281.48 | 281.44 | 0.04 |
| Si | Si 2p | 98.73 | 98.64 | 0.09 | 99.17 | 99.17 | 0.00 |
| Maximum: | 0.19 | 0.25 | |||||
| Mean: | 0.03 | 0.02 | |||||
| Root mean squared: | 0.07 | 0.07 | |||||
a
The results are shown for two sets of calculations, one using the exchange-correlation functional PBE, and the other using the exchange-correlation functional SCAN. All energies are given in eV.