Computational method | Potentials (DFT and Other) | Eg (eV) |
Non local pseudopotential | LDA | 7.0a |
LMTO-ASA and PAW | LDA | 7.23b |
Nonlocal, norm-conserving pseudopotential | LDA | 7.36c |
Plane wave pseudopotential | LDA | 7.36d |
SIC-pseudopotential | LDA | 7.41e |
Plane wave pseudopotential | LDA | 7.42f |
OLCAO | LDA | 7.54g |
Nonlocal empirical pseudopotential | LDA | 7.63h |
Ab initio pseudopotential | LDA | 7.8i |
Plane wave basis method | GGA | 6.99j |
FP-LAPW + lo | GGA | 7.44k |
FP-LAPW + lo | GGA | 7.47l |
Pseudopotential-PAW | GGA | 7.48m |
Plane wave pseudopotential | GGA | 7.50n |
Plane wave pseudopotential | GGA | 7.66o |
Nonlocal empirical pseudopotential | GGA | 7.70h |
PBE | GGA | 8.4p |
FP + LAPW + lo | GGA | 8.4q |
FP-LAPW + lo | EV-GGA | 8.57k |
LMTO-ASA | GGA | 9.50r |
B3LYP | GGA | 10.39s |