Dresden 2020 – wissenschaftliches Programm
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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) .
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.
 A. W. Sleight, Phys. C 514, Revelli et al., Science Advances 2019, 5: eaav4020