Onsite matrix elements of the tight-binding Hamiltonian of a strained crystal: Application to silicon, germanium, and their alloys

We discuss a model for the onsite matrix elements of the sp3d5s tight-binding Hamiltonian of a strained diamond or zinc-blende crystal or nanostructure. This model features onsite, off-diagonal couplings among the s, p, and d orbitals and is able to reproduce the effects of arbitrary strains on the band energies and effective masses in the full Brillouin zone. It introduces only a few additional parameters and is free from any ambiguities that might arise from the definition of the macroscopic strains as a function of the atomic positions. We apply this model to silicon, germanium, and their alloys as an illustration. In particular, we make a detailed comparison of tight-binding and ab initio data on strained Si, Ge, and SiGe.