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Title: Anisotropic antiferromagnetic order in the spin-orbit coupled trigonal-lattice Ca 2 Sr 2 IrO 6

Here, we used single-crystal x-ray and neutron diffraction to investigate the crystal and magnetic structures of trigonal lattice iridate Ca 2Sr 2IrO 6. The crystal structure is determined to be R¯3 with two distinct Ir sites. The system exhibits long-range antiferromagnetic order below T N = 13.1 K. The magnetic wave vector is identified as (0,0.5,1) with ferromagnetic coupling along the a axis and antiferromagnetic correlation along the b axis. Spins align dominantly within the basal plane along the [1,2,0] direction and tilt 34° toward the c axis. The ordered moment is 0.66(3) μ B/Ir, larger than other iridates where iridium ions form corner- or edge-sharing IrO 6 octahedral networks. The tilting angle is reduced to ≈19° when a magnetic field of 4.9 T is applied along the c axis. Density functional theory calculations confirm that the experimentally determined magnetic configuration is the most probable ground state with an insulating gap ~0.5 eV.
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  1. Renmin Univ. of China, Beijing (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Colorado, Boulder, CO (United States); National High Magnetic Field Lab., Tallahassee, FL (United States)
  4. Univ. of Colorado, Boulder, CO (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 23; Journal ID: ISSN 2469-9950
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1441124