Computational Formalism | Potentials (DFT and others) | a(Å) | Eg (eV) |
LMTO | LDA (fully relativistic local density) | 0.25[a] | |
LDA + Vw (with extra potentials) | 1.46[a] | ||
LCGO | LDA | 5.654 | 1.21[b] |
LAPW | LDA | 5.653 | 0.28[c] |
PAW | LDA | 0.330[d] | |
FP -LAPW | LDA | 5.6079 | 0.463[e] |
LDA | 0.28[f] | ||
Self-consistent DFT | LDA-SZ | 5.68 | 0.61[g] |
LDA-SZ-O | 5.66 | 0.78[g] | |
LDA-SZP-O | 5.60 | 0.98[g] | |
LDA-DZ | 5.64 | 0.66[g] | |
LDA-DZP | 5.60 | 0.82[g] | |
LDA-PW | 5.55 | 1.08[h] | |
LDA-PW | 5.55 | 0.7[i] | |
First-principal total-energy calculations | LDA | 1.17[j] | |
First-principal total-energy calculations | LDA | 1.23[k] | |
Plane-wave pseudopotential | LDA | 5.45 | 1.54[l] |
Plane-wave pseudopotential | LDA | 5.654 | 1.04[m] |
FP-LAPW UPP (CASTEP) | LDA | 1.613[n] | |
LDA-mBJ | 1.46[n] | ||
LDA-sX | 1.639[n] | ||
FP-LAPW NCP (SIESTA) | LDA | 0.54755[n] | |
LDA | 0.23[o] | ||
LDA | 0.18[p] | ||
LDA | 0.09[q] | ||
LDA | 0.32[r] | ||
GGA | 0.51[f] | ||
GGA-EV | 1.03[f] | ||
GGA-EV | 0.97[s] | ||
GGA | 0.49[r] | ||
FP-LAPW UPP (CASTEP) | GGA-PBE | 0.329[n] | |
GGA-WC | 0.206[n] | ||
GGA-PBE | 0.52317[n] | ||
FP-LAPW NCP (SIESTA) | Meta-GGA | 1.27637[n] | |
Ab initio pseudopotential | GGA | 5.653 | 1.419[t] |