Computational formalism and method

Potentials (DFT and Others)

E_g(Г-X) eV

Norm conserving non-local pseudopotential

LDA

2.39^a

FP-LAPW

LDA

2.475^e

FP-LAPW

LDA

2.33^f

One electron Green’s function

LDA

2.31ⁱ

Plane-wave pseudopotential

LDA

2.43^j

FP-LAPW

LDA

2.397^m

FP-LAPW

LDA

2.41ⁿ

Plane-wave pseudopotential

LDA

2.43ⁿ

FP-(L)APW + lo

LDA

2.23^b

FP-LMTO

LDA

2.4179^d

Plane-wave pseudopotential

LDA (5.11 Å)

2.402^k

Plane-wave pseudopotential

sX-LDA

3.455^k

FP-LAPW + lo

mBJLDA

3.53^c

FP-LAPW

GGA

2.66^f

Pseudopotential

GGA

2.63^h

FP-(L)APW + lo

GGA

2.51^b

FP-LAPW + lo

GGA

2.43^c

Plane-wave pseudopotential

GGA (5.15 Å)

2.787^k

FP-LAPW

GGA (5.178 Å)

2.63^l

Plane-wave pseudopotential

GGA

2.737^o

FP-LAPW

GGA

2.682^m

FP-LAPW

GGA-EV

3.61^f

FP-LAPW

GGA-EV

3.655^m

SC-OPW

Slater’s Free-electron Exchange

3.61^g

Pseudopotential

GWA

3.59^h

One-electron Green’s function

GWA

3.66ⁱ

APW with LCAO

Hatree-Fock self-consistent atomic potential

4.73 (Г-K)^p

Experiment

Spectroscopic ellipsometry

5.5 (Γ-Γ)^q

(direct)

Experiment

Optical absorption measurement

4 - 4.5 (unspecified)^r