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TT: Fachverband Tiefe Temperaturen

TT 8: Correlated Electrons: Spin Systems and Itinerant Magnets - Frustrated Magnets I

TT 8.11: Vortrag

Montag, 31. März 2014, 12:15–12:30, HSZ 304

Analysis of the electronic and magnetic properties of honeycomb and triangular lattice iridates — •Ying Li¹, Harald O. Jeschke¹, Igor I. Mazin², and Roser Valentí¹ — ¹Institut für Theoretische Physik, Goethe-Universität Frankfurt, 60438 Frankfurt am Main, Germany — ²Code 6393, Naval Research Laboratory, Washington, DC 20375, USA

Honeycomb lattice iridates have been recently discussed as a possible realization of the Heisenberg-Kitaev model in which the electronic structure is dominated by the spin-orbit (SO) interaction. This picture is still under debate. We present calculations on the electronic structure and optical conductivity of Na₂IrO₃ within the density functional theory (DFT) method. Our results show that the measured insulator gap and optical conductivity can be reproduced by GGA+SO+U with a magnetic zigzag configuration. Besides, we analyze the optical conductivity on different directions and the contribution due to different states. Further, we also discuss the electronic structure and underlying microscopic model of a few triangular lattice iridates and compare their properties with the behavior of the honeycomb iridates.