Table 1.
Structural and electronic properties of wurtzite ZnO, calculated using various approximations: lattice constants (a and c), the average position of the Zn-3d states measured from the VBM (ε3d) and the band gap (Eg). Experimental values are also shown.
| a (Å) | c (Å) | ε3d (eV) | Eg (eV) | Reference | |
|---|---|---|---|---|---|
| LDA | 3.195 | 5.160 | ∼−5 | 0.80 | [82] |
| GGA (PBE) | 3.288 | 5.305 | −4.9 | 0.73 | [81] |
| LDA+U (U=4.7 eV, J=0 eV) | 3.148 | 5.075 | ∼−6.5 | 1.51 | [82] |
| GGA (PBE)+U (Ueff=5.0 eV) | 3.235 | 5.214 | −6.3 | 1.42 | [81] |
| GGA (PBE)+U (Ueff=7.5 eV) | 3.196 | 5.149 | −7.2 | 1.81 | [81] |
| Meta-GGA (TPSS) | 3.285 | 5.225 | −5.1 | 1.45 | [83] |
| HF | – | – | −9.3 | 11.07 | [84] |
| Hybrid (B3LYP) | 3.278 | 5.287 | – | 3.38 | [85] |
| Hybrid (PBE0) | 3.257 | 5.223 | −5.9 | 3.18 | [44] |
| Hybrid (HSE) | 3.260 | 5.221 | −6.2 | 2.90 | [83] |
| Hybrid (HSE06) | 3.260 | 5.239 | −5.9 | 2.46 | [81] |
| Hybrid (HSE, a=0.375) | 3.248 | 5.213 | −6.4 | 3.42 | [81] |
| sX | 3.267 | 5.245 | −7.0 | 3.41 | [46] |
| SIC-PP | 3.29 | 5.29 | −8.9 | 3.8 | [76] |
| G0W0 from the LDA | – | – | – | 2.44 | [78] |
| G0W0 from HSE03 | – | – | −6.1 | 2.87 | [84] |
| scGW with vertex corrections | – | – | −6.7 | 3.2 | [80] |
| Experiment | 3.242 | 5.188 | ∼−7.5 | 3.44 | [3, 86, 87] |