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TT: Fachverband Tiefe Temperaturen

TT 56: Focus Session: Electronic Properties of Spin-Orbit Driven Oxides

TT 56.5: Topical Talk

Wednesday, April 2, 2014, 11:45–12:15, HSZ 03

Electronic Structure of Honeycomb Iridates and Rhodates from a Density Functional Theory Perspective — •Harald O. Jeschke1, I. I. Mazin2, K. Foyevtsova1, D. Khomskii3, and Roser Valenti11Institut für Theoretische Physik, Goethe-Universität Frankfurt, Germany — 2Naval Research Laboratory, Washington, USA — 3II. Physikalisches Institut, Universität zu Köln, Germany

Taking a complementary point of view to previous studies that classify the hexagonal iridate Na2IrO3 as a realization of the Heisenberg-Kitaev model with dominant spin-orbit coupling, we show that this system represents a highly unusual case in which the electronic structure is dominated by the formation of quasi-molecular orbitals (QMOs), with substantial quenching of the orbital moments [1]. The QMOs consist of six atomic orbitals on an Ir hexagon, but each Ir atom belongs to three different QMOs. We discuss both limiting descriptions for Na2IrO3, the itinerant QMO limit valid at small SO coupling and the localized relativistic orbitals limit at large SO coupling and show that the description of Na2IrO3 lies in an intermediate regime [2]. We demonstrate that the electronic structure of Na2IrO3 is exceptionally sensitive to structural details and analyze role of the various structural distortions. We discuss the application of the QMO picture to Li2RhO3 [3].
I. I. Mazin, H. O. Jeschke, K. Foyevtsova, R. Valenti, D. I. Khomskii, Phys. Rev. Lett. 109, 197201 (2012)
K. Foyevtsova, H. O. Jeschke, I. I. Mazin, D. I. Khomskii, R. Valenti, Phys. Rev. B 88, 035107 (2013)
I. I. Mazin et al., Phys. Rev. B 88, 035115 (2013)

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