Onsite matrix elements of the tight-binding Hamiltonian of a strained crystal: Application to silicon, germanium, and their alloys - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2009

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

Résumé

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.

Dates et versions

hal-00992736 , version 1 (19-05-2014)

Identifiants

Citer

Y.M. Niquet, Denis Rideau, C. Tavernier, H. Jaouen, Xavier Blase. Onsite matrix elements of the tight-binding Hamiltonian of a strained crystal: Application to silicon, germanium, and their alloys. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 79 (24), pp.245201. ⟨10.1103/PhysRevB.79.245201⟩. ⟨hal-00992736⟩
214 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More