Oxides are important materials for solar energy conversion and photo-catalysis. For a detailed understanding of their properties, insight from theory is crucial. This, in turn, requires a reliable description of optical excitations and the underlying electronic structure. Here, ab initio results turned out to sensitively depend on details of the used method as well as structural conformation. With density-functional theory (DFT) as a starting point we apply many-body perturbation theory in terms of the G0W0 approach as well as the Bethe-Salpeter equation, to describe for selected oxides the quasi-particle band structure and excitonic spectra, respectively. We explore the impact of crystal structure and relaxation effects as well as the choice of the specific approach together with the exchange-correlation potential on the characteristics of the electron-hole pairs.Work in collaboration with Olga Turkina, Andris Gulans, Dmitrii Nabok (all HU Berlin), and Cristiana di Valentin (University of Milan)

Exploring electron-hole pairs in transition-metal oxides: A theoretical perspective

245th National Meeting (2013)

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