Microscopic Electronic Wavefunction and interactions between quasi particles in Empirical Tight-Binding Theory
Abstract
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of the tight-binding Hamiltonian. Bloch functions obtained for zinc-blende semiconductors in the extended-basis spds* tight-binding model demonstrate very good agreement with first-principles wavefunctions. We apply this method to the calculation of electron-hole exchange interaction, and obtain the dispersion of excitonic fine structure of bulk GaAs. Beyond semiconductor nanostructures, this work is a fundamental step toward modeling many-body effects from post-processing single particle wavefunctions within the tight-binding theory.
Cite
@article{arxiv.1303.7357,
title = {Microscopic Electronic Wavefunction and interactions between quasi particles in Empirical Tight-Binding Theory},
author = {R. Benchamekh and F. Raouafi and J. Even and F. Ben Cheikh Larbi and P. Voisin and J. -M. Jancu},
journal= {arXiv preprint arXiv:1303.7357},
year = {2016}
}