Physics – Condensed Matter – Materials Science
Scientific paper
2009-02-03
Phys. Rev. B 79, 245201 (2009)
Physics
Condensed Matter
Materials Science
Submitted to Phys. Rev. B
Scientific paper
10.1103/PhysRevB.79.245201
We discuss a model for the on-site matrix elements of the sp3d5s* tight-binding hamiltonian of a strained diamond or zinc-blende crystal or nanostructure. This model features on-site, off-diagonal couplings between 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.
Blase Xavier
Jaouen H.
Niquet Yann-Michel
Rideau D.
Tavernier C.
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