1303.7357 (R. Benchamekh et al.)

Electronic Wavefunction in Empirical Tight-Binding Theory    [PDF]

R. Benchamekh, F. Raouafi, J. Even, F. Ben Cheikh Larbi, P. Voisin, J. -M. Jancu

A tight-binding procedure to calculate the single-electron wavefunctions of zinc-blende semiconductors is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are self-consistenly extracted from the optical matrix elements of the tight-binding Hamiltonian. The Bloch functions obtained in the extended-basis spds* tight-binding model demonstrate very good agreement with first-principles wavefunctions. We apply this method to the calculation of the excitonic fine structure of bulk GaAs. Beyond semiconductor nanostructures, this work is a fundamental step toward modeling many-body effects from postprocessing wavefunctions within the Slater and Koster theory.

View original: http://arxiv.org/abs/1303.7357