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Title: Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO 3 (R = Gd, Tb, Dy): Importance of Spin–Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments

Abstract

Here, rare-earth indium oxides RInO 3 (R = Gd, Tb, Dy) consist of spin-frustrated hexagonal spin lattices made up of rare-earth ions R 3+, where R 3+ = Gd 3+ (f 7, L = 0), Tb 3+ (f 8, L = 3), and Dy 3+ (f 9, L = 5). We carried out DFT calculations for RInO 3, including on-site repulsion U with/without spin–orbit coupling (SOC), to explore if their low-temperature magnetic properties are related to the two nonequivalent nearest-neighbor (NN) spin exchanges of their hexagonal spin lattices. Our DFT + U + SOC calculations predict that the orbital moments of the Tb 3+ and Dy 3+ ions are smaller than their free-ion values by ~2μ B while the Tb 3+ spins have an inplane magnetic anisotropy, in agreement with the experiments. This suggests that the f orbitals of each R 3+ (R = Tb, Dy) ion are engaged, though weakly, in bonding with the surrounding ligand atoms. The magnetic properties of GdInO 3 with the zero orbital moment are adequately described by the spin exchanges extracted by DFT + U calculations. In describing the magnetic properties of TbInO 3 and DyInO 3 with nonzero orbital moments, however, the spinmore » exchanges extracted by DFT + U + SOC calculations are necessary.« less

Authors:
 [1];  [2];  [3];  [3]; ORCiD logo [2]; ORCiD logo [4]
  1. North Carolina State Univ., Raleigh, NC (United States)
  2. Chinese Academy of Sciences (CAS), Fuzhou (China)
  3. Rutgers Univ., Piscataway, NJ (United States)
  4. North Carolina State Univ., Raleigh, NC (United States); Chinese Academy of Sciences (CAS), Fuzhou (China)
Publication Date:
Research Org.:
Rutgers Univ., Piscataway, NJ (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1461270
Grant/Contract Number:  
FG02-07ER46382
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 57; Journal Issue: 15; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Gordon, Elijah E., Cheng, Xiyue, Kim, Jaewook, Cheong, Sang -Wook, Deng, Shuiquan, and Whangbo, Myung -Hwan. Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO3 (R = Gd, Tb, Dy): Importance of Spin–Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments. United States: N. p., 2018. Web. doi:10.1021/acs.inorgchem.8b01274.
Gordon, Elijah E., Cheng, Xiyue, Kim, Jaewook, Cheong, Sang -Wook, Deng, Shuiquan, & Whangbo, Myung -Hwan. Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO3 (R = Gd, Tb, Dy): Importance of Spin–Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments. United States. doi:10.1021/acs.inorgchem.8b01274.
Gordon, Elijah E., Cheng, Xiyue, Kim, Jaewook, Cheong, Sang -Wook, Deng, Shuiquan, and Whangbo, Myung -Hwan. Mon . "Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO3 (R = Gd, Tb, Dy): Importance of Spin–Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments". United States. doi:10.1021/acs.inorgchem.8b01274. https://www.osti.gov/servlets/purl/1461270.
@article{osti_1461270,
title = {Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO3 (R = Gd, Tb, Dy): Importance of Spin–Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments},
author = {Gordon, Elijah E. and Cheng, Xiyue and Kim, Jaewook and Cheong, Sang -Wook and Deng, Shuiquan and Whangbo, Myung -Hwan},
abstractNote = {Here, rare-earth indium oxides RInO3 (R = Gd, Tb, Dy) consist of spin-frustrated hexagonal spin lattices made up of rare-earth ions R3+, where R3+ = Gd3+ (f7, L = 0), Tb3+ (f8, L = 3), and Dy3+ (f9, L = 5). We carried out DFT calculations for RInO3, including on-site repulsion U with/without spin–orbit coupling (SOC), to explore if their low-temperature magnetic properties are related to the two nonequivalent nearest-neighbor (NN) spin exchanges of their hexagonal spin lattices. Our DFT + U + SOC calculations predict that the orbital moments of the Tb3+ and Dy3+ ions are smaller than their free-ion values by ~2μB while the Tb3+ spins have an inplane magnetic anisotropy, in agreement with the experiments. This suggests that the f orbitals of each R3+ (R = Tb, Dy) ion are engaged, though weakly, in bonding with the surrounding ligand atoms. The magnetic properties of GdInO3 with the zero orbital moment are adequately described by the spin exchanges extracted by DFT + U calculations. In describing the magnetic properties of TbInO3 and DyInO3 with nonzero orbital moments, however, the spin exchanges extracted by DFT + U + SOC calculations are necessary.},
doi = {10.1021/acs.inorgchem.8b01274},
journal = {Inorganic Chemistry},
issn = {0020-1669},
number = 15,
volume = 57,
place = {United States},
year = {2018},
month = {7}
}

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Figures / Tables:

Figure 1 Figure 1: Essential features of the crystal structure of RInO3: (a) A layer made up of corner-sharing InO5 trigonal bipyramids, where the blue spheres represent the In atoms. (b) A layer made up of edgesharing RO6 octahedra, where the red and pink spheres represent the R(1) and R(2) atoms, respectively.more » (c) The corner-sharing pattern between a layer of corner-sharing InO5 trigonal bipyramids and a layer of edge-sharing RO6 octahedra. (d) A hexagonal layer of R(1) 3+ and R(2)3+ ions, where the numbers 1 and 2 refer to the spinexchange paths J1 and J2, respectively. (e) Two adjacent layers of R(1)3+ and R(2)3+ ions, where the numbers 3 and 4 refer to the spinexchange paths J3 and J4, respectively.« less

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