Exciton dispersion from first principles

Abstract : We present a scheme to calculate exciton dispersions in real materials that is based on the first-principles many-body Bethe-Salpeter equation. We assess its high level of accuracy by comparing our results for LiF with recent inelastic x-ray scattering experimental data on a wide range of energy and momentum transfer. We show its great analysis power by investigating the role of the different electron-hole interactions that determine the exciton band structure and the peculiar "exciton revival" at large momentum transfer. Our calculations for solid argon are a prediction and a suggestion for future experiments. These results demonstrate that the first-principles Bethe-Salpeter equation is able to describe the dispersion of localized and delocalized excitons on equal footing and represent a key step for the ab initio study of the exciton mobility.
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Submitted on : Wednesday, January 15, 2014 - 9:19:20 AM
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Matteo Gatti, Francesco Sottile. Exciton dispersion from first principles. Physical Review B : Condensed matter and materials physics, American Physical Society, 2013, 88 (15), pp.155113. ⟨10.1103/PhysRevB.88.155113⟩. ⟨hal-00931176⟩

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