Computational method

Potentials

E_g (eV)

Augmented-Spherical-Wave (ASW)

LDA

0.21^a

Linear-Muffin-Tin-Orbital (LMTO)

LDA

0.25^b

Linear Combination of Atomic Orbitals (LCAO)

LDA

0.28^c

Semi-relativistic Linear Muffin-Tin-Orbital

LDA

0.29^d

Linear Augmented-Plane-Wave (LAPW)

LDA

0.30^e

Scalar Relativistic Linear Augmented-Plane-Wave

LDA

0.30^f

Plane-Wave Pseudopotential Theory

LDA

0.353^g

Full-Potential-Linearized-Augmented-Plane Wave (FL-APW)

LDA

0.35^h

Semi-linear theory of relativity of the linear-muffin-tin-orbital (LMTO)

LDA

0.38ⁱ

Linear Muffin Tin Orbital (LMTO)

LDA

0.38^j

Linear Augmented Plane Waves (LAPW)

GGA

0.30 (direct)^k

Full-Potential-Linearized-Augmented-Plane Wave (FP-LAPW)

GGA

0.30^l

Augmented Spherical Wave (ASW)

GGA

0.35^m