Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 20: Computational Materials Modelling - Defect structure and formation

MM 20.5: Vortrag

Montag, 20. März 2017, 18:00–18:15, IFW B

Electrons and phonons on equal footing: Band renormalization in Diamondoids — •Pablo Risueno, Peng Han, and Gabriel Bester — UHH, Grindelallee 117, Hamburg, Germany

Recent work on electron-phonon coupling has considered the renormalization of the electronic states due to the interaction with the vibronic degrees of freedom. The complementary effect that electrons have on phonons has been mostly ignored. In turn, these renormalized phonon energies have a renormalization effect on the electronic states, which calls for a self-consistent treatment of electrons and phonons, treating both on equal footing. We will show how this self-consistent effect can be incorporated into the calculations and quantify its importance. We show results for small carbon clusters known as diamondoids, which are relevant in technological applications and are computationally tractable by our numerical approach.