Cal. No. | Orbitals for Li1+ | Orbitals for valence state of Se2− | No. of Valence Functions | Gap (at Γ) in eV | Gap (Γ-X) in eV | Gap (Γ-K) in eV |
I | 1s22s02p0 | 3s23p63d104s24p6 | 46 | 4.111 | 4.551 | 5.427 |
II | 1s22s02p0 | 3s23p63d104s24p64d0 | 56 | 4.096 | 4.536 | 5.412 |
III | 1s22s02p03p0 | 3s23p63d104s24p64d0 | 68 | 4.065 | 4.395 | 5.195 |
IV | 1s22s02p03p03s0 | 3s23p63d104s24p64d0 | 72 | 4.023 | 4.394 | 5.172 |
V | 1s22s02p03p03s0 | 3s23p63d104s24p64d05p0 | 78 | 3.940 | 4.221 | 4.967 |
VI | 1s22s02p03p03s0 | 3s23p63d104s24p64d05p05s0 | 80 | 3.923 | 3.900 | 4.883 |