Calculation Methods

Exchange-Correlation

Energy Band Gap, Eg (eV)

Direct (Γ-Γ)

Indirect (Γ-X)

FP-LAPW

LDA

3.23 [11]

2.78 [11]

FP-LAPW

PBE-GGA

3.45 [11]

2.93 [11]

FP-LAPW

WC-GGA

3.18 [11]

2.82 [11]

FP-LAPW

EV-GGA

4.73 [11]

4.08 [11]

FP-LAPW

WC-GGA

-

2.80 [15]

FP-LAPW

EV-GGA

-

4.12 [15]

FP-LAPW

mBJ

-

4.19 [15]

TB-LMTO

LDA

3.457 [8]

2.748 [8]