Geometric and Magnetic Structures of K                         2                         ReI                         6                          as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin-Orbit Coupling

Xin Gui; Stuart Calder; Huibo Cao; Tianyi Yu; Weiwei Xie

doi:10.1021/acs.jpcc.8b11371

Geometric and Magnetic Structures of K ₂ ReI ₆ as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin-Orbit Coupling

Xin Gui, Stuart Calder, Huibo Cao, Tianyi Yu, Weiwei Xie

Louisiana State University

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

We present the results of a crystallographic analysis, magnetic characterization including neutron powder diffraction, and theoretical assessment of K ₂ ReI ₆ prepared using solvent reactions. K ₂ ReI ₆ crystallizes in the space group P2 ₁ /n with an inversion center. Magnetic measurements of K ₂ ReI ₆ sample indicate dominant antiferromagnetic coupling with a Curie-Weiss temperature of θ _W = -63.3(1) K, effective magnetic moment ∼2.64 μ _B /Re but show a weak ferromagnetism ordered at ∼24 K. Neutron powder diffraction indicates long-range order of the Re spins below 24 K, with an ordered magnetic moment of 2.2(1) μ _B /Re at 1.5 K. Therefore, a canted antiferromagnetic structure is concluded. The electronic structures using first-principles calculations suggest that the antiferromagnetic model of K ₂ ReI ₆ yields the lowest total energy and opens a band gap with ∼1.0 eV width, which is consistent with the UV-vis-NIR optical measurements. After including the spin-orbit coupling (SOC) into the calculation, the band degeneracies slightly shift without influencing the band gap. The results imply that K ₂ ReI ₆ is an antiferromagnetic insulator with weak ferromagnetic spin-canting resulting from strong SOC-entangled ground state S = 3/2.

Original language	English
Pages (from-to)	1645-1652
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	123
Issue number	3
DOIs	https://doi.org/10.1021/acs.jpcc.8b11371
State	Published - Jan 24 2019

Bibliographical note

Publisher Copyright:
© 2019 American Chemical Society.

Funding

W.X. deeply appreciates constructive suggestions from reviewers to improve the paper and the thoughtful research discussion with Prof. David Mandrus (University of Tennessee, Knoxville), Prof. Jiaqiang Yan (Oak Ridge National Laboratory and University of Tennessee, Knoxville), and Dr Zhijun Wang (Institute of Physics, Chinese Academy of Science). X.G. and W.X. thank Dr Tai Kong, Danrui Ni, and Tia Lee (Princeton University) for UV−vis−NIR measurements. W.X. also thanks Prof. Robert Cava (Princeton University) for correcting the written English. The work at LSU is supported by the National Science Foundation under NSF-OIA-1832967. This research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory.

Funders	Funder number
National Science Foundation	1832967, NSF-OIA-1832967

Access to Document

10.1021/acs.jpcc.8b11371

Cite this

Gui, X., Calder, S., Cao, H., Yu, T., & Xie, W. (2019). Geometric and Magnetic Structures of K ₂ ReI ₆ as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin-Orbit Coupling Journal of Physical Chemistry C, 123(3), 1645-1652. https://doi.org/10.1021/acs.jpcc.8b11371

Gui, Xin ; Calder, Stuart ; Cao, Huibo et al. / Geometric and Magnetic Structures of K ₂ ReI ₆ as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin-Orbit Coupling In: Journal of Physical Chemistry C. 2019 ; Vol. 123, No. 3. pp. 1645-1652.

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abstract = " We present the results of a crystallographic analysis, magnetic characterization including neutron powder diffraction, and theoretical assessment of K 2 ReI 6 prepared using solvent reactions. K 2 ReI 6 crystallizes in the space group P2 1 /n with an inversion center. Magnetic measurements of K 2 ReI 6 sample indicate dominant antiferromagnetic coupling with a Curie-Weiss temperature of θ W = -63.3(1) K, effective magnetic moment ∼2.64 μ B /Re but show a weak ferromagnetism ordered at ∼24 K. Neutron powder diffraction indicates long-range order of the Re spins below 24 K, with an ordered magnetic moment of 2.2(1) μ B /Re at 1.5 K. Therefore, a canted antiferromagnetic structure is concluded. The electronic structures using first-principles calculations suggest that the antiferromagnetic model of K 2 ReI 6 yields the lowest total energy and opens a band gap with ∼1.0 eV width, which is consistent with the UV-vis-NIR optical measurements. After including the spin-orbit coupling (SOC) into the calculation, the band degeneracies slightly shift without influencing the band gap. The results imply that K 2 ReI 6 is an antiferromagnetic insulator with weak ferromagnetic spin-canting resulting from strong SOC-entangled ground state S = 3/2.",

author = "Xin Gui and Stuart Calder and Huibo Cao and Tianyi Yu and Weiwei Xie",

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Gui, X, Calder, S , Cao, H, Yu, T & Xie, W 2019, ' Geometric and Magnetic Structures of K ₂ ReI ₆ as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin-Orbit Coupling ', Journal of Physical Chemistry C, vol. 123, no. 3, pp. 1645-1652. https://doi.org/10.1021/acs.jpcc.8b11371

Geometric and Magnetic Structures of K ₂ ReI ₆ as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin-Orbit Coupling . / Gui, Xin; Calder, Stuart ; Cao, Huibo et al.
In: Journal of Physical Chemistry C, Vol. 123, No. 3, 24.01.2019, p. 1645-1652.

Research output: Contribution to journal › Article › peer-review

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T1 - Geometric and Magnetic Structures of K 2 ReI 6 as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin-Orbit Coupling

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AU - Xie, Weiwei

PY - 2019/1/24

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N2 - We present the results of a crystallographic analysis, magnetic characterization including neutron powder diffraction, and theoretical assessment of K 2 ReI 6 prepared using solvent reactions. K 2 ReI 6 crystallizes in the space group P2 1 /n with an inversion center. Magnetic measurements of K 2 ReI 6 sample indicate dominant antiferromagnetic coupling with a Curie-Weiss temperature of θ W = -63.3(1) K, effective magnetic moment ∼2.64 μ B /Re but show a weak ferromagnetism ordered at ∼24 K. Neutron powder diffraction indicates long-range order of the Re spins below 24 K, with an ordered magnetic moment of 2.2(1) μ B /Re at 1.5 K. Therefore, a canted antiferromagnetic structure is concluded. The electronic structures using first-principles calculations suggest that the antiferromagnetic model of K 2 ReI 6 yields the lowest total energy and opens a band gap with ∼1.0 eV width, which is consistent with the UV-vis-NIR optical measurements. After including the spin-orbit coupling (SOC) into the calculation, the band degeneracies slightly shift without influencing the band gap. The results imply that K 2 ReI 6 is an antiferromagnetic insulator with weak ferromagnetic spin-canting resulting from strong SOC-entangled ground state S = 3/2.

AB - We present the results of a crystallographic analysis, magnetic characterization including neutron powder diffraction, and theoretical assessment of K 2 ReI 6 prepared using solvent reactions. K 2 ReI 6 crystallizes in the space group P2 1 /n with an inversion center. Magnetic measurements of K 2 ReI 6 sample indicate dominant antiferromagnetic coupling with a Curie-Weiss temperature of θ W = -63.3(1) K, effective magnetic moment ∼2.64 μ B /Re but show a weak ferromagnetism ordered at ∼24 K. Neutron powder diffraction indicates long-range order of the Re spins below 24 K, with an ordered magnetic moment of 2.2(1) μ B /Re at 1.5 K. Therefore, a canted antiferromagnetic structure is concluded. The electronic structures using first-principles calculations suggest that the antiferromagnetic model of K 2 ReI 6 yields the lowest total energy and opens a band gap with ∼1.0 eV width, which is consistent with the UV-vis-NIR optical measurements. After including the spin-orbit coupling (SOC) into the calculation, the band degeneracies slightly shift without influencing the band gap. The results imply that K 2 ReI 6 is an antiferromagnetic insulator with weak ferromagnetic spin-canting resulting from strong SOC-entangled ground state S = 3/2.

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JO - Journal of Physical Chemistry C

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Gui X, Calder S , Cao H, Yu T, Xie W. Geometric and Magnetic Structures of K ₂ ReI ₆ as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin-Orbit Coupling Journal of Physical Chemistry C. 2019 Jan 24;123(3):1645-1652. doi: 10.1021/acs.jpcc.8b11371