Formalism Approach

Potentials

Bandgap Eg (eV)

Full Potential Linearized Augmented Plane Wave (FP-LAPW)

LDA

1.95^a

FP-LAPW

LDA

1.69^b

Pseudo Potential approximation

LDA

1.62^c

Full-Potential Linear Muffin-Tin Orbitals (FP-LMTO)

LDA

3.82^d

Non Local Norm-Conserving Pseudopotentials

LDA

1.57^e

FP-LAPW

GGA

1.70^f

FP-LAPW

GGA

1.77^g

FP-LAPW

GGA

1.82^h

Perdew-Burke-Ernzerhof (PBE)

GGA

1.78ⁱ

FP-LMTO

GGA

1.75^j

Norm-Conserving Pseudo Potentials

GGA-PBE

1.75^k

FP-LAPW

G_oW_o

2.68^l

Tight Binding Linear Muffin-Tin Orbital (TB-LMTO)

LDA

1.5^m

Pseudopotential Gaussian type

HF

10.6ⁿ

Linear Combination of Atomic Orbitals-Self Consistent Field (LCAO-SCF)

HF mixes with LDA-PZ

8.9^o

FP-LAPW

mBJ LDA

2.53^p

FP-LAPW

mBJ GGA

2.83^q

Tao-Perdew-Staroverov-Scuseria (TPSS)

mBJ GGA

2.07^r