SP3D5S* Model
Basis
20-band model adding five d orbitals per atom to the SP3S* basis:
| Index | Anion | Cation |
|---|---|---|
| 1, 11 | $s$ | $s$ |
| 2-4, 12-14 | $p_x, p_y, p_z$ | $p_x, p_y, p_z$ |
| 5-9, 15-19 | $d_{xy}, d_{yz}, d_{zx}, d_{x^2-y^2}, d_{3z^2-r^2}$ | $d_{xy}, \ldots$ |
| 10, 20 | $s^*$ | $s^*$ |
Parameters
Uses an extended parameter set with additional Slater-Koster integrals:
- d on-site energies
- s-d, p-d, and d-d hopping integrals
Available Parameter Sources
| Source | Materials |
|---|---|
Jancu1998 | Si, Ge, C, Sn, SiC, GaAs, GaP, GaSb, AlAs, AlP, AlSb, InAs, InP, InSb, ZnSe, ZnTe |
Key Feature
The d orbitals provide improved accuracy for the full Brillouin zone, particularly for higher conduction bands.
Reference
- J.-M. Jancu, R. Scholz, F. Beltram, F. Bassani, "Empirical spds* tight-binding calculation for cubic semiconductors: General method and material parameters," Phys. Rev. B 57, 6493 (1998). DOI:10.1103/PhysRevB.57.6493