The spin-orbit coupling driven spectral and magnetic properties of LiOsO<sub>3</sub>: A DFT+DMFT study

ORAL

Abstract

Experiments on the 5d-Osmium oxide perovskite LiOsO3 have revealed surprising physical properties. In contrast to expectations and to the chemically similar material NaOsO3, LiOsO3 is never magnetic. Further, its optical properties show a bad metallic behaviour, with a quickly decreasing Drude peak as a function of T [1], as in the 3d-oxide V2O3 [2]. A possible origin of this unexpected physics might be the interplay between electronic correlations and spin-orbit coupling (SOC) in this 5d compound. Therefore, we performed a paramagnetic, non SOC dependent DFT and a magnetic DMFT calculation, where we tuned the atomic SOC in the Os t2g manifold. Without atomic SOC, we find a strong long-range G-type antiferromagnetic order. Turning on atomic SOC antiferromagnetism is gradually suppressed, vanishing at a SOC strength of about 600 meV. This strongly suggests that atomic SOC plays a pivotal role in determining the magnetic properties of osmates.

[1] Lo Vecchio, I. et al. Physical Review B 93, 161113(R) (2016).
[2] Baldassarre, L. et al. Physical Review B 77, 113107 (2008).

*We acknowledge financial support from the DFG through the Würzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter – ct.qmat (EXC 2147, project-id 39085490).

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Presenters

  • Severino Adler

    • Institut für Theoretische Physik und Astrophysik, Universität Würzburg

Authors

  • Severino Adler

    • Institut für Theoretische Physik und Astrophysik, Universität Würzburg

  • Daniel Springer

    • Institute of Solid State Physics, TU Wien

  • Bongjae Kim

    • Kunsan National University
    • Department of Physics, Kunsan National University, Gunsan 54150, Korea
    • Department of Physics, Kunsan National University
    • Physics, Kunsan National University

  • Peitao Liu

    • Faculty of Physics and Center for Computational Materials Science, University of Vienna
    • Faculty of Physics and Center for Computational Materials Sciences, Vienna university

  • Andreas Hausoel

    • Institut für Theoretische Physik und Astrophysik, Universität Würzburg

  • Cesare Franchini

    • Faculty of Physics and Center for Computational Materials Science, University of Vienna
    • Faculty of Physics and Center for Computational Materials Sciences, Vienna university

  • Giorgio Sangiovanni

    • University of Wurzburg
    • University of Wuerzburg (Germany)
    • Institut für Theoretische Physik und Astrophysik, Universität Würzburg
    • Institut für Theoretische Physik und Astrophysik and Würzburg-Dresden Cluster of Excellence ct.qmat, University of Würzburg
    • Universitaet Wuerzburg, Institut fuer Theoretische Physik und Astrophysik and Wuerzburg-Dresden Cluster of Excellence ct.qmat

  • Alessandro Toschi

    • Institute of Solid State Physics, TU Wien