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]