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 Valentí¹ — ¹Institut 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.