Tuning the electronic properties of SrIrO3 by epitaxial constraints

ORAL

Abstract

5d transition metal oxides provide an ideal playground where strong crystal field splitting encounters strong spin-orbit coupling. Here, using first principles density functional theory (DFT) calculations, we study the strain responses of the atomic structure and electronic properties in the correlated perovskite metal SrIrO3. We examine the proposed breakdown of the Jeff states using DFT calculations compared with available experimental data. We find that although DFT and DFT+U methods qualitatively reproduce the iridate band structure, these methods result in incorrect orbital projections, which lead to ambiguity of the Jeff picture. Our results suggest that epitaxial strain is a useful way for tailoring the 5d spin-orbit coupling in perovskite iridates.

Presenters

  • Danilo Puggioni

    Northwestern Univ, Materials Science and Engineering, Northwestern University

Authors

  • Danilo Puggioni

    Northwestern Univ, Materials Science and Engineering, Northwestern University

  • Hongbin Zhang

    Darmstadt University, Tech Univ Darmstadt

  • Jian Liu

    Department of Physics and Astronomy, The University of Tennessee, Univ of Tennessee, Knoxville, University of Tennessee, University of Tennessee-Knoxville

  • James Rondinelli

    Materials Science and Engineering, Northwestern University, Northwestern Univ, Materials Science and Engineering, Northwestern Univ, Northwestern University, Material Science and Engineering , Northwestern Univ, Department of Materials Science and Engineering, Northwestern University, Northwestern University, Evanston, USA