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Berlin 2015 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 30: Correlated Electrons: Spin Systems and Itinerant Magnets – Frustrated Magnets 3 (jointly with MA)

TT 30.7: Vortrag

Dienstag, 17. März 2015, 11:00–11:15, H 0110

Analysis of the optical conductivity for A2IrO3 (A = Na, Li) from first principles — •Ying Li1, Kateryna Foyevtsova2, Harald O. Jeschke1, and Roser Valentí11Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Straße 1, 60438 Frankfurt am Main, Germany — 2Quantum Matter Institute, University of British Columbia, Vancouver, British Columbia V6T 1Z4, Canada

In this talk we will present results for the optical conductivity of Na2IrO3 obtained within density functional theory by including spin-orbit (SO) and correlation effects (U) as implemented in GGA+SO+U. We identify the various interband transitions and show that the underlying quasi-molecular-orbital nature of the electronic structure in Na2IrO3 translates into distinct features in the optical conductivity. Most importantly, we will discuss that the parity of the underlying quasi-molecular orbitals built out of Iridium t2g orbitals appears to be the main factor in determining strong and weak optical transitions. We will also present optical conductivity calculations for Li2IrO3 and discuss the similarities and differences with Na2IrO3.

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DPG-Physik > DPG-Verhandlungen > 2015 > Berlin