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 |