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

Abstract

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.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2];  [3];  [4];  [4];  [4]
  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:
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)
OSTI Identifier:
1465040
Alternate Identifier(s):
OSTI ID: 1441124
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 23; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Sheng, Jieming, Ye, Feng, Hoffmann, Christina, Cooper, Valentino R., Okamoto, Satoshi, Terzic, Jasminka, Zheng, Hao, Zhao, Hengdi, and Cao, Gang. Anisotropic antiferromagnetic order in the spin-orbit coupled trigonal-lattice Ca2Sr2IrO6. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.235116.
Sheng, Jieming, Ye, Feng, Hoffmann, Christina, Cooper, Valentino R., Okamoto, Satoshi, Terzic, Jasminka, Zheng, Hao, Zhao, Hengdi, & Cao, Gang. Anisotropic antiferromagnetic order in the spin-orbit coupled trigonal-lattice Ca2Sr2IrO6. United States. doi:10.1103/PhysRevB.97.235116.
Sheng, Jieming, Ye, Feng, Hoffmann, Christina, Cooper, Valentino R., Okamoto, Satoshi, Terzic, Jasminka, Zheng, Hao, Zhao, Hengdi, and Cao, Gang. Mon . "Anisotropic antiferromagnetic order in the spin-orbit coupled trigonal-lattice Ca2Sr2IrO6". United States. doi:10.1103/PhysRevB.97.235116. https://www.osti.gov/servlets/purl/1465040.
@article{osti_1465040,
title = {Anisotropic antiferromagnetic order in the spin-orbit coupled trigonal-lattice Ca2Sr2IrO6},
author = {Sheng, Jieming and Ye, Feng and Hoffmann, Christina and Cooper, Valentino R. and Okamoto, Satoshi and Terzic, Jasminka and Zheng, Hao and Zhao, Hengdi and Cao, Gang},
abstractNote = {Here, we used single-crystal x-ray and neutron diffraction to investigate the crystal and magnetic structures of trigonal lattice iridate Ca2Sr2IrO6. The crystal structure is determined to be R¯3 with two distinct Ir sites. The system exhibits long-range antiferromagnetic order below TN = 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) μB/Ir, larger than other iridates where iridium ions form corner- or edge-sharing IrO6 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.},
doi = {10.1103/PhysRevB.97.235116},
journal = {Physical Review B},
number = 23,
volume = 97,
place = {United States},
year = {2018},
month = {6}
}

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Works referenced in this record:

Zigzag Magnetic Order in the Iridium Oxide Na 2 IrO 3
journal, February 2013


Radial integrals for the magnetic form factor of 5 d transition elements
journal, August 2011

  • Kobayashi, Kohjiro; Nagao, Tatsuya; Ito, Masahisa
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 67, Issue 5
  • DOI: 10.1107/S010876731102633X

J eff = 1 2 Mott spin-orbit insulating state close to the cubic limit in Ca 4 IrO 6
journal, February 2014


Magnetic symmetries in neutron and resonant x-ray Bragg diffraction patterns of four iridium oxides
journal, November 2012


Magnetic properties of iridium pyrochlores R 2 Ir 2 O 7 (R = Y, Sm, Eu and Lu)
journal, May 2001

  • Taira, Nobuyuki; Wakeshima, Makoto; Hinatsu, Yukio
  • Journal of Physics: Condensed Matter, Vol. 13, Issue 23
  • DOI: 10.1088/0953-8984/13/23/312

Crystal-Field Splitting and Correlation Effect on the Electronic Structure of A 2 IrO 3
journal, February 2013


Structural and magnetic studies of Sr 2 IrO 4
journal, April 1994


Projector augmented-wave method
journal, December 1994


Neutron scattering study of correlated phase behavior in Sr 2 IrO 4
journal, April 2013


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Novel J eff = 1 / 2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr 2 IrO 4
journal, August 2008


Implementation of cross correlation for energy discrimination on the time-of-flight spectrometer CORELLI
journal, March 2018


MAGNDATA : towards a database of magnetic structures. I. The commensurate case
journal, September 2016

  • Gallego, Samuel V.; Perez-Mato, J. Manuel; Elcoro, Luis
  • Journal of Applied Crystallography, Vol. 49, Issue 5
  • DOI: 10.1107/S1600576716012863

Spin-orbit driven magnetic insulating state with J eff = 1 2 character in a 4 d oxide
journal, November 2015


Structural and magnetic properties of Sr 4–x M x IrO 6 (M = Ca, Zn, Cd, Li, Na)
journal, January 1996

  • Segal, Nanu; Vente, Jaap F.; Bush, Timothy S.
  • J. Mater. Chem., Vol. 6, Issue 3
  • DOI: 10.1039/JM9960600395

Magnetic and crystal structures of Sr 2 IrO 4 : A neutron diffraction study
journal, April 2013


Mott physics and band topology in materials with strong spin–orbit interaction
journal, March 2010

  • Pesin, Dmytro; Balents, Leon
  • Nature Physics, Vol. 6, Issue 5
  • DOI: 10.1038/nphys1606

Spin ordering and electronic texture in the bilayer iridate Sr 3 Ir 2 O 7
journal, September 2012


Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Generic Spin Model for the Honeycomb Iridates beyond the Kitaev Limit
journal, February 2014


Relevance of the Heisenberg-Kitaev Model for the Honeycomb Lattice Iridates A 2 IrO 3
journal, March 2012


Spin Waves and Revised Crystal Structure of Honeycomb Iridate Na 2 IrO 3
journal, March 2012


VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Longer-range lattice anisotropy strongly competing with spin-orbit interactions in pyrochlore iridates
journal, March 2014


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Critical Properties of the Kitaev-Heisenberg Model
journal, November 2012


CaIrO 3 : A Spin-Orbit Mott Insulator Beyond the j eff = 1 / 2 Ground State
journal, April 2014


Charge density wave formation accompanying ferromagnetic ordering in quasi-one-dimensional BaIrO3
journal, February 2000


Partial antiferromagnetism in spin-chain Sr 5 Rh 4 O 12 , Ca 5 Ir 3 O 12 , and Ca 4 Ir O 6 single crystals
journal, April 2007


Phase-Sensitive Observation of a Spin-Orbital Mott State in Sr2IrO4
journal, March 2009


Twisted Hubbard Model for Sr 2 IrO 4 : Magnetism and Possible High Temperature Superconductivity
journal, March 2011


Spin-Liquid State in the S = 1 / 2 Hyperkagome Antiferromagnet Na 4 Ir 3 O 8
journal, September 2007


Locking of iridium magnetic moments to the correlated rotation of oxygen octahedra in Sr 2 IrO 4 revealed by x-ray resonant scattering
journal, September 2013


Monte Carlo Study of an Unconventional Superconducting Phase in Iridium Oxide J eff = 1 / 2 Mott Insulators Induced by Carrier Doping
journal, January 2013


Testing the Validity of the Strong Spin-Orbit-Coupling Limit for Octahedrally Coordinated Iridate Compounds in a Model System Sr 3 CuIrO 6
journal, October 2012


Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
journal, January 2009


Quantum Spin Hall Effect in a Transition Metal Oxide Na 2 IrO 3
journal, June 2009


Magnetic properties and crystal structure of Sr 3 CoIrO 6 and Sr 3 NiIrO 6
journal, October 2012


Strongly Geometrically Frustrated Magnets
journal, August 1994