Calculation Number

Gallium Orbitals

for Ga1+

Orbitals for As1−

No. of Wave Functions

Band Gap

in eV

Calc. I

3s23p63d104s24p0

3s23p63d104s24p4

52

1.380

Calc. II

3s23p63d104s24p04d0

3s23p63d104s24p4

62

1.368

Calc. III

3s23p63d104s24p04d0

3s23p63d104s24p44d0

72

1.429

Calc. IV

3s23p63d104s24p04d05p0

3s23p63d104s24p44d0

78

1.488

Calc. V

3s23p63d104s24p04d05p0

3s23p63d104s24p44d05p0

84

1.596

Calc. VI

3s23p63d104s24p04d05p0

3s23p63d104s24p44d05p05d0

94

1.672