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TT: Fachverband Tiefe Temperaturen

TT 47: Poster Session Correlated Electrons 2

TT 47.14: Poster

Mittwoch, 18. März 2020, 15:00–19:00, P2/3OG

Exploring quasi-molecular orbitals in iridates by cluster RIXS calculations — •Jan Attig¹, Maria Hermanns², and Markus Grüninger³ — ¹Institut für Theoretische Physik, Universität zu Köln, Germany — ²Stockholm University, Sweden — ³II. Physikalisches Institut, Universität zu Köln, Germany

In recent years, the spin-orbit assisted Mott-insulating behavior of many iridate compounds has been established as a rich playground for quantum magnetism and novel phases of matter, since control in the compound structure allows to tune the subtle interplay of Hubbard interaction, spin-orbit coupling and hopping. In particular it has been shown that for Ir₂O₉ dimers in Ba₃CeIr₂O₉, the electronic structure consists of quasi-molecular orbitals on those dimers, which can be probed by observing a double-slit like interference pattern in resonant inelastic X-ray scattering (RIXS) [1].

Here, we present an approach that allows systematic investigation of quasi-molecular orbitals in various iridate compounds by calculation of the respective RIXS signatures from exact diagonalization (ED). We present ED calculations of the electronic structure on individual clusters of IrO₆ octahedra, as well as their RIXS spectrum. Our calculations are performed by an effective, numerical framework which is implemented on a dynamical level within the programming language Julia. This framework allows us to investigate sytems with adjustable geometry, varying number of IrO₆ octahedra, as well as different number of electrons within the system.

[1] A. W. Sleight, Phys. C 514, Revelli et al., Science Advances 2019, 5: eaav4020