Computational formalism and method

Potentials

(DFT and others)

Band gap, E_g (eV)

Full potential-linearized augmented plane wave (FP-LAPW)

LDA

2.208 (indirect)^a

Full potential linear muffintin orbitals (FP-LMTO)

LDA

2.657 (indirect)^b

Linear augmented plane wave (LAPW)

LDA

2.69 (indirect)^c

Plane-wave pseudo potential approach

LDA

2.56 (indirect)^d

FP-LAPW

LDA

2.6 (indirect)^e

Pseudo potential plane wave basis

LDA

2.65 (indirect)^f

FP-LAPW

GGA

2.745 (indirect)^g

FP-LAPW

GGA

2.794 (indirect)^h

Pseudo-potential plane wave

GGA

2.76 (indirect)ⁱ

Plane-wave pseudo potential approach

GGA

2.76 (indirect)^j

FP-LAPW

GGA

2.64 (indirect)^k

Tight binding LMTO (TB-LMTO)

LDA

2.7 (indirect)^l

OLCAO

LDA

4.59 (indirect)^m

Projector augmented wave (PAW)

TB-mBJ

4.00 (indirect)ⁿ

FP-LAPW

mBJ

4.248^h

PAW

GW

4.80 (indirect)^o

Pseudo potential plane wave basis

GW

4.15^f

Hartree-Fock method

6.48 (indirect)^p