Calculation

number

Trial function for

valence states of Ga⁺³

Trial function for

valence states of Sb⁻³

No. of

functions

Band Gap

at Γ (in eV)

I

3s²3p⁶3d¹⁰4s²4p⁰

4s²4p⁶4d¹⁰5s²5p⁴

52

1.629

II

3s²3p⁶3d¹⁰4s²4p⁰5s⁰

4s²4p⁶4d¹⁰5s²5p⁴

54

0.564

III

3s²3p⁶3d¹⁰4s²4p⁰5s⁰4d⁰

4s²4p⁶4d¹⁰5s²5p⁴

64

0.421

IV

3s²3p⁶3d¹⁰4s²4p⁰5s⁰4d⁰5p⁰

4s²4p⁶4d¹⁰5s²5p⁴

70

0.751

V

3s²3p⁶3d¹⁰4s²4p⁰5s⁰4d⁰5p⁰5d⁰

4s²4p⁶4d¹⁰5s²5p⁴

80

0.795

VI

3s²3p⁶3d¹⁰4s²4p⁰5s⁰4d⁰5p⁰5d⁰6s⁰

4s²4p⁶4d¹⁰5s²5p⁴

82

0.644