|
parameter |
value |
valence band width (G
point) |
direct gap |
indirect gap |
|
integration |
1 |
12.4026 |
2.1711 |
0.2706 |
|
of matrix elements |
2 |
12.3865 |
2.1675 |
0.2721 |
|
(parameter 2) |
3 |
12.3872 |
2.1664 |
0.2701 |
|
4 |
12.3874 |
2.1662 |
0.2696 |
|
|
auxiliary basis set |
1 |
12.4557 |
1.9745 |
* |
|
(parameter 3) |
2 |
12.3865 |
2.1675 |
0.2721 |
|
3 |
12.1001 |
2.6683 |
0.7581 |
|
Table 8
- Dependence of various features of the band structure of silicon on computational parameters (NB: a metallic solution arose due to the closure of the indirect gap in the calculation marked *)