Abstract
An empirical tight-binding method for tetrahedrally coordinated cubic materials is presented and applied to group-IV and III-V semiconductors. The present method extends existing calculations by the inclusion of all five orbitals per atom in the basis set. On-site energies and two-center integrals between nearest neighbors in the Hamiltonian are fitted to measured energies, pseudopotential results, and the free-electron band structure. We demonstrate excellent agreement with pseudopotential calculations up to about 6 eV above the valence-band maximum even without inclusion of interactions with more distant atoms and three-center integrals. The symmetry character of the Bloch functions at the point is considerably improved by the inclusion of orbitals. Density of states, reduced masses, and deformation potentials are correctly reproduced.
- Received 17 July 1997
DOI:https://doi.org/10.1103/PhysRevB.57.6493
©1998 American Physical Society