Fyzikální ústav Akademie věd ČR

Seminar Tuesday, 24/05/2016 10:00 - 11:00

Speakers: Sabine Körbel (Institute of Condensed Matter Theory and Optics Friedrich-Schiller University Jena, Germany)
Place: Přednáškový sál FZU na Slovance
Presented in English
Organisers: Department of Dielectrics

Abstract:

Using ab-initio methods (density-functional theory), I search for new functional materials that improve over known ones for example by being thermodynamically more stable or more environment friendly (lead-free). To that end, I perform computational high-throughput materials screening to find new compounds and to predict their crystal structure and their electronic properties, such as their band gap, ferroelectric polarization, effective mass, and magnetic configuration. I am particularly interested in discovering materials for photovoltaic and ferroelectric applications. In order to predict the optical absorption properties (the frequency-dependent dielectric tensor) of potential photovoltaic absorber materials, I use many-body perturbation theory (the GW approximation and for excitonic effects the Bethe-Salpeter equation). In my talk I will focus on perovskites with properties promising for photovoltaic and/or ferroelectric applications found by high-throughput materials screening.