Tight-Binding parameters for Carbon-Silicon compounds
| Carbon (C) |
| Atomic Number | 6 |
| Atomic Weight | 12.0107 |
| Room Temperature Structure | graphite
(A9) |
| Experimental Lattice
Constant | a = 2.456 Å
c = 6.696 Å |
|
|
| Silicon (Si) |
| Atomic Number | 14 |
| Atomic Weight | 28.0855 |
| Room Temperature Structure | diamond
(A4) |
| Experimental Lattice
Constant | a = 5.43 Å
|
|
We have developed two sets of parameters for C-Si compounds. The
first is optimized to reproduce structural energies of the diamond
and zincblende phases:
C-Si parameters
(csi_par)
The second is optimized to reproduce the behavior of the
electronic structure above the gap:
C-Si parameters
(csi_b_par)
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