Berlin 2015 – scientific programme

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O: Fachverband Oberflächenphysik

O 68: Electronic Structure Theory: Many-Body Effects

O 68.8: Poster

Wednesday, March 18, 2015, 18:15–21:00, Poster A

Electronic Structure of Hybrid Materials by Means of Self-Consistent GW — •Nora Salas-Illanes and Claudia Draxl — Humboldt-Universität zu Berlin, Institut für Physik, Theoretische Festkörperphysik, Zum Großen Windkanal 6, 12489 Berlin

Nano-structured hybrid materials, typically consisting of two or more components that exhibit different nature, are very promising for opto-electronic applications. Unexpected new electronic properties can arise in these systems, which are absent in either of the building blocks. Unfortunately, state-of-the-art electronic-structure methods are not well suited or can even badly fail for such interfaces.

For a large number of materials, DFT provides accurate results for most ground-state properties. However, in order to obtain realistic results of electronic excitations, we have to go beyond DFT, using many-body perturbation theory (MBPT). State-of-the-art MBPT calculations are performed using the quasiparticle approach in the GW approximation.

In principle, the GW approach requires the self-consistent solution of the Hedin equations. However, most of the up-to-date calculations are performed using the results of the first iteration (one-shot GW). Unfortunately, this procedure cannot be used for obtaining accurate results for hybrid materials where, instead, some kind of self-consistent GW needs to be employed.

We implemented the quasi-particle self-consistent GW scheme in the all-electron full-potential code exciting. We present here the first results of our implementation for selected prototype materials.