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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:
Journal Article: 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.
@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 = {Mon Jun 11 00:00:00 EDT 2018},
month = {Mon Jun 11 00:00:00 EDT 2018}
}

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Works referenced in this record:

Projector augmented-wave method
journal, December 1994


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


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


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

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