Ab Initio Simulations of the Structure and Energetics of Harmonic Honeycomb Iridates

ORAL

Abstract

Edge-sharing iridates present an exciting opportunity to study the competition of Mott insulator physics and strong spin-orbit coupling. Harmonic honeycomb iridates are a recently discovered homologous series of stoichometrically identical structures that host anisotropic magnetism and exotic spin ordering. We use density functional theory and lattice kinetic Monte Carlo to investigate structural, energetic, and entropic trends in determining the equilibrium ground states of harmonic honeycomb iridates. We predict the formation energies and geometry of as-yet unsynthesized series members and propose why some structures are more prevalent than others.

*This work is supported by NSF and DOE; computations provided by DOE NERSC.

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Authors

  • Tess Smidt

    • Univ of California - Berkeley

  • Qimin Yan

    • Univ of California - Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Moelcular Foundry, Lawrence Berkeley National Laboratory

  • Jeffrey Neaton

    • Univ of California - Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley \& Molecular Foundry, LBNL \& Kavli Energy NanoSciences Institute at Berkeley, Berkeley
    • University of California at Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Dept. of Physics, UC Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California-Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Lab
    • Molecular Foundry, Lawrence Berkeley National Laboratory, and Department of Physics, UC-Berkeley
    • Lawrence Berkeley National Laboratory