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

2009/02/03 by Y. M. Niquet, Yann‐Michel Niquet, D. Rideau +4 · 1 citation
Materials Science · Physics and Astronomy · #Diamond and Carbon-based Materials Research #Force Microscopy Techniques and Applications #Mechanical and Optical Resonators #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.79.245201

published as Phys. Rev. B 79, 245201 (2009) · Submitted to Phys. Rev. B

arxiv created 2009/02/03 · openalex publication_date 2009/06/02 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/29

Abstract

We discuss a model for the onsite matrix elements of the sp³d⁵s^\ensuremath∗ 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.

Citations

• A Limited Memory Algorithm for Bound Constrained Optimization
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• Theoretical calculations of heterojunction discontinuities in the Si/Ge system
• Lipschitzian optimization without the Lipschitz constant

Cited by

• Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene
• Spin splitting of electron states in lattice-mismatched (110)-oriented quantum wells

Related

• Effective Medium Tight-Binding Theory
• Electronic Structure Theory of Strained Two-Dimensional Materials with Hexagonal Symmetry
• Fully analytic valence force fields for the relaxation of group-IV semiconductor alloys: elastic properties of group-IV materials calculated from first principles
• Strain engineering of the silicon-vacancy center in diamond
• QM/MM methods for crystalline defects. Part 1: Locality of the tight binding model