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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2015

Microscopic electronic wave function and interactions between quasiparticles in empirical tight-binding theory

Résumé

A procedure to obtain single-electron wave functions 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 wave functions. We apply this method to the calculation of the electron-hole exchange interaction, and obtain the dispersion of excitonic fine structure in bulk GaAs. Beyond semiconductor nanostructures, this work is a fundamental step toward modeling many-body effects from post-processing single-particle wave functions within the tight-binding theory.

Dates et versions

hal-01122468 , version 1 (04-03-2015)

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Citer

Ramzi Benchamekh, F. Raouafi, Jacky Even, F. Ben Cheikh Larbi, P. Voisin, et al.. Microscopic electronic wave function and interactions between quasiparticles in empirical tight-binding theory. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91 (4), pp.045118. ⟨10.1103/PhysRevB.91.045118⟩. ⟨hal-01122468⟩
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