Table 3:
Eigenvalues (in Electron Volts) at Г and Χ High-Symmetry Points of Brillouin Zone
Present Work
Computational
Experimental
-13.492
Г
1
v
-11.46 [
6
]
---
0.0
Г
15
v
0.0
0.0
7.206
Г
1
c
3.25 [
6
]
---
8.187
Г
15
c
---
---
-12.925
Χ
1
v
-9.73 [
6
]
----
-12.921
Χ
5
v
---
---
6.662
Χ
1
c
1.51 [
6
]
3.63
21.39
Χ
5
c
---
---