Model for the on-site matrix elements of the tight-binding hamiltonian of a strained crystal: Application to silicon, germanium and their alloys - Condensed Matter > Materials ScienceReport as inadecuate




Model for the on-site matrix elements of the tight-binding hamiltonian of a strained crystal: Application to silicon, germanium and their alloys - Condensed Matter > Materials Science - Download this document for free, or read online. Document in PDF available to download.

Abstract: We discuss a model for the on-site matrix elements of the sp3d5s*tight-binding hamiltonian of a strained diamond or zinc-blende crystal ornanostructure. This model features on-site, off-diagonal couplings between thes, p and d orbitals, and is able to reproduce the effects of arbitrary strainson the band energies and effective masses in the full Brillouin zone. Itintroduces only a few additional parameters and is free from any ambiguitiesthat might arise from the definition of the macroscopic strains as a functionof the atomic positions. We apply this model to silicon, germanium and theiralloys as an illustration. In particular, we make a detailed comparison oftight-binding and ab initio data on strained Si, Ge and SiGe.



Author: Y. M. Niquet, D. Rideau, C. Tavernier, H. Jaouen, X. Blase

Source: https://arxiv.org/







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