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

3s23p63d104s24p04d05s0

3s23p63d104s24p44d0

74

1.270

Calc. V

3s23p63d104s24p04d05s0

3s23p63d104s24p44d05s0

76

1.238