Direct Detection of Dimer Orbitals in Ba5AlIr2O11

Y. Wang, Ruitang Wang, Jungho Kim, M. H. Upton, D. Casa, T. Gog, G. Cao, G. Kotliar, M. P. M. Dean, and X. Liu
Phys. Rev. Lett. 122, 106401 – Published 11 March 2019
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Abstract

The electronic states of many Mott insulators, including iridates, are often conceptualized in terms of localized atomic states such as the famous “Jeff=1/2 state.” Although orbital hybridization can strongly modify such states and dramatically change the electronic properties of materials, probing this process is highly challenging. In this Letter, we directly detect and quantify the formation of dimer orbitals in an iridate material Ba5AlIr2O11 using resonant inelastic x-ray scattering. Sharp peaks corresponding to the excitations of dimer orbitals are observed and analyzed by a combination of density functional theory calculations and theoretical simulations based on an Ir-Ir cluster model. Such partially delocalized dimer states lead to a redefinition of the angular momentum of the electrons and changes in the magnetic and electronic behaviors of the material. We use this to explain the reduction of the observed magnetic moment with respect to predictions based on atomic states. This study opens new directions to study dimerization in a large family of materials, including solids, heterostructures, molecules, and transient states.

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  • Received 12 October 2018

DOI:https://doi.org/10.1103/PhysRevLett.122.106401

© 2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Y. Wang1,*, Ruitang Wang2,3,7, Jungho Kim4, M. H. Upton4, D. Casa4, T. Gog4, G. Cao5, G. Kotliar1,6, M. P. M. Dean1,†, and X. Liu2,‡

  • 1Department of Condensed Matter Physics and Materials Science, Brookhaven National Laboratory, Upton, New York 11973, USA
  • 2School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China
  • 3Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 4Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA
  • 5Department of Physics, University of Colorado Boulder, Boulder, Colorado 80309, USA
  • 6Physics and Astronomy Department, Rutgers University, Piscataway, New Jersey 08854, USA
  • 7School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

  • *yilinwang@bnl.gov
  • mdean@bnl.gov
  • liuxr@shanghaitech.edu.cn

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Vol. 122, Iss. 10 — 15 March 2019

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