| Computational Formalism | Potentials (DFT and others) | a (Å) | Eg (eV) | ||||||||
| PW-PP | LDA | 6.089 | −0.348 [a] | ||||||||
| PW-PP | LDA | 6.043 | −0.168 [b] | ||||||||
| FP-LAPW | LDA | 6.107 | −0.165 [c] | ||||||||
| FP-LAPW | LDA | 6.096 | −0.13 [c] | ||||||||
| Ab initio pseudopotential | LDA | −0.10 [d] | |||||||||
| FP-LAPW | LDA | −0.09 [e] | |||||||||
| FP-LMTO | LDA | 6.091 | 0.00 [f] | ||||||||
| FP-LAPW + lo | LDA | 0.00 [g] | |||||||||
| FP-LAPW | LDA | 6.0619 | 0.00 [h] | ||||||||
| Ab initio pseudopotential | LDA | 6.0959 | 0.00 [i] | ||||||||
| Ab-initio-DFT in Plane wave | LDA | 0.00 [j] | |||||||||
| LMTO | vLB (LDA + vBL) | 0.05 [k] | |||||||||
| Hybrid exchange methodology | LSDA | 0.09 [l] | |||||||||
| PAW | LDA | 6.065 | 0.13 [m] | ||||||||
| Hybrid functional method | US-LDA | 0.23 [m] | |||||||||
| NMTO | LDA | 6 | 0.25 [k] | ||||||||
| Generalized density-functional theory (GDFT) | LDA | 6.12 | 0.259 [n] | ||||||||
| PW-PP | LDA | 6.08 | 0.398 [o] | ||||||||
| FP-LAPW | sX-LDA + SOC | 0.43 [e] | |||||||||
| LMTO | LDA | 0.52 [k] | |||||||||
| PW-PP | LDA | 5.981 | 0.547 [p] | ||||||||
| Ab initio pseudopotential | LDA | 5.938 | 0.5885 [i] | ||||||||
| FP-LAPW | DOS-mBJ-LDA | 0.60 [q] | |||||||||
| Sx- FLAPW | Sx-LDA | 0.67 [r] | |||||||||
| FP-LAPW + lo | mBJLDA | 6.2086 | 0.68 [s] | ||||||||
| Projector-augmented-wave (PAW) | MBJLDA | 0.73 [t] | |||||||||
| Linear-muffin-tin orbital within atomic-spheres approximation (LMTO-ASA) | LDA | 0.74 [u] | |||||||||
| Projector-augmented-wave (PAW) | MBJLDA | 0.75 [t] | |||||||||
| OLCAO | LDA | 0.80 [v] | |||||||||
| FLAPW | LDA | 6.07181 | 0.80 (indirect) [w] | ||||||||
| PW-PP (with correction) | LDA | 6.043 | 0.81 [b] | ||||||||
| Projector-augmented-wave (PAW) | MBJLDAbgfit | 0.82 [t] | |||||||||
| FLAPW | LDA | 6.07181 | 0.82 (indirect) [w] | ||||||||
| FP-LAPW + lo | mBJLDA | 6.1268 | 0.90 [s] | ||||||||
| Generalized density-functional theory (GDFT) | LDA | 5.95 | 0.925 [n] | ||||||||
| FP-LAPW | mBJ-LDA | 0.94 [q] | |||||||||
| NMTO | vLB | 6 | 0.94 [k] | ||||||||
| FP-LAPW | mBJ-LDA | 6.0619 | 1.036 [h] | ||||||||
| FLAPW | LDA | 6.07181 | 1.10 [w] | ||||||||
| FP-LAPW + lo | mBJLDA | 6.0449 | 1.20 [s] | ||||||||
| Projector-augmented-wave (PAW) | GGA-PBE + SOC | 6.203 | −0.477 [x] | ||||||||
| Projector-augmented-wave (PAW) | GGA-PBE | 6.203 | −0.259 [x] | ||||||||
| FP-LAPW | Relativistic GGA | 6.22 | −0.35 [y] | ||||||||
| Projector-augmented-wave (PAW) | GGA-PBE | −0.11 [t] | |||||||||
| PAW | GGA | 6.228 | 0.00 [m] | ||||||||
| Hybrid functional method | US-GGA | 0.00 [m] | |||||||||
| FP-LAPW | WC-GGA | 0.00 [z] | |||||||||
| FP-LAPW | WC-GGA | 6.107 | 0.00 [a’] | ||||||||
| FP-LAPW | PBEsol-GGA | 0.00 [h] | |||||||||
| FP-LAPW + lo | WC-GGA | 6.115 | 0.00 [b’] | ||||||||
| PAW | PBE | 6.237 | 0.00 [m] | ||||||||
| middle-range screened hybrid exchange functional | PBE | 0.00 [c’] | |||||||||
| Projector-augmented-wave (PAW) | PBE | 0.00 [d’] | |||||||||
| middle-range screened hybrid exchange functional | PBEsol | 0.06 [c’] | |||||||||
| FP-LAPW + lo | GGA | 0.07 [e’] | |||||||||
| FP-LAPW | GGA-PBE | 0.11 [r] | |||||||||
| FP-LAPW | GGA | 6.09593 | 0.17 [f’] | ||||||||
| PAW | GGA-PBE | 6.22 | 0.20 [g’] | ||||||||
| PW-PP | GGA-PBE | 6.26 | 0.208 [o] | ||||||||
| PW-PP | GGA-PW91 | 6.259 | 0.217 [o] | ||||||||
| FP-LAPW | GGA-PBE | 6.2145 | 0.220 [h’] | ||||||||
| PW-PP | GGA-RPBE | 6.26 | 0.236 [o] | ||||||||
| FP-LAPW | EV-GGA | 6.1231 | 0.35 [h] | ||||||||
| PW-PP | GGA-TPSS | 6.259 | 0.352 [o] | ||||||||
| FP-LAPW + lo | EV-GGA | 0.361 [g] | |||||||||
| FP-LAPW + lo | EV-GGA | 0.396 [b’] | |||||||||
| FP-LAPW | GGA | 6.193 | 0.4 [i’] | ||||||||
| PW-PP | GGA-PBEsol | 6.09 | 0.428 [o] | ||||||||
| PW-PP | GGA-AM05 | 6.091 | 0.482 [o] | ||||||||
| NMTO | PBE | 6 | 0.51 [k] | ||||||||
| PW-PP | GGA-RTPSS | 6.09 | 0.513 [o] | ||||||||
| Hybrid functional method | GGA HSE06 | 6.141 | 0.62 [m] | ||||||||
| PW-PP | PBE-GGA | 6.06 | 0.63 [j’] | ||||||||
| FP-LMTO | GGA | 0.726 (indirect) [k’] | |||||||||
| FP-LAPW | mBJ-GGA | 0.734 [h’] | |||||||||
| FP-LAPW | PBE-GGA with SOI | 6.118 | 0.812 [l’] | ||||||||
| FP-LAPW | mBJ-GGA | 6.1231 | 0.844 [h] | ||||||||
| FP-LAPW | non-relativistic EV-GGA | 6.24 | 1.00 [y] | ||||||||
| FP-LAPW | PBE-GGA without SOI | 6.118 | 1.008 [l’] | ||||||||
| PW-PP | GGA-MBJ | 1.015 [o] | |||||||||
| GW method | GW | 0.62 [n] | |||||||||
| semiempirical | LDA | 6.096 | −0.38 [m’] | ||||||||
| middle-range screened hybrid exchange functional | Tao, Perdew, Staroverov | 0.09 [c’] | |||||||||
| and Scuseria (TPSS) Potential | |||||||||||
| FP-LAPW and LMTO | 0.2 [n’] | ||||||||||
| middle-range screened hybrid exchange functional | Henderson, Izmaylov, Scuseria and Savin (HISS) Potential | 0.31 [c’] | |||||||||
| Projector-augmented-wave (PAW) | GW0-PBE | 0.51 [d’] | |||||||||
| Projector-augmented-wave (PAW) | HSE06 + SOC | 6.124 | 0.614 [x] | ||||||||
| Plane-wave pseudopotential | 0.54 [o’] | ||||||||||
| Projector-augmented-wave (PAW) | HSE | 0.68 [d’] | |||||||||
| middle-range screened hybrid exchange functional | HSE | 0.70 [c’] | |||||||||
| Empirical pseudopotential | Empirical pseudopotential | 6.118 | 0.715 [q’] | ||||||||
| Projector-augmented-wave (PAW) | HSE06 | 0.72 [t] | |||||||||
| Hybrid exchange methodology | HSE | 0.72 [l] | |||||||||
| FP-LAPW | MBJ | 0.763 [r’] | |||||||||
| Projector-augmented-wave (PAW) | GWTC-TC-HSE | 0.77 [d’] | |||||||||
| Projector-augmented-wave (PAW) | HSE06 | 6.124 | 0.782 [x] | ||||||||
| Projector-augmented-wave (PAW) | GWΓ1-HSE | 0.80 [d’] | |||||||||
| semiempirical | LDA + C | 6.096 | 0.81 [m’] | ||||||||
| Hybrid exchange methodology | B3LYP | 0.81 [l] | |||||||||
| Projector-augmented-wave (PAW) | HSE06α + SOC | 6.124 | 0.819 [x] | ||||||||
| Projector-augmented-wave (PAW) | HSEbgfit | 0.82 [t] | |||||||||
| Projector-augmented-wave (PAW) | G0W0TC-TC | 0.85 [t] | |||||||||
| FP-LAPW | mBJ | 0.876 [a’] | |||||||||
| Projector-augmented-wave (PAW) | Christensen | 0.88 [t] | |||||||||
| Experiment | |||||||||||
| 300 K | 0.67 [r’] | ||||||||||
| 300 K | 0.72 [3’] | ||||||||||
| 300 K | 0.729 [t’] | ||||||||||
| 300 K | 0.724 ± 0.005 [u’] | ||||||||||
| 300 K | 0.725 [v’] | ||||||||||
| 300 K | 0.73 [w’, x’] | ||||||||||
| Room T | 0.75 [y’] | ||||||||||
| Low T | 0.78 [r’] | ||||||||||
| Low T | 0.80 [n] | ||||||||||
| Low T | 0.809 ± 0.005 [z’’] | ||||||||||
| Low T | 0.81 [a’’] | ||||||||||
| 4.2 K | 0.812 [b’’] | ||||||||||
| Low T | 0.82 [l] | ||||||||||
| Low T | 0.822 [v’] | ||||||||||