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

Abstract

We present the results of a crystallographic analysis, magnetic characterization including neutron powder diffraction, and theoretical assessment of K 2ReI 6 prepared using solvent reactions. K 2ReI 6 crystallizes in the space group P2 1/ n with an inversion center. Magnetic measurements of K 2ReI 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 2ReI 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. Furthermore, the results imply that K 2ReI 6 is an antiferromagnetic insulator with weak ferromagnetic spin-canting resulting from strong SOC-entangled ground state S = 3/2.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [2];  [1]; ORCiD logo [1]
  1. Louisiana State Univ., Baton Rouge, LA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1558475
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 123; Journal Issue: 3; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Gui, Xin, Calder, Stuart A., Cao, Huibo, Yu, Tianyi, and Xie, Weiwei. Geometric and Magnetic Structures of K2ReI6 as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin–Orbit Coupling. United States: N. p., 2019. Web. doi:10.1021/acs.jpcc.8b11371.
Gui, Xin, Calder, Stuart A., Cao, Huibo, Yu, Tianyi, & Xie, Weiwei. Geometric and Magnetic Structures of K2ReI6 as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin–Orbit Coupling. United States. doi:10.1021/acs.jpcc.8b11371.
Gui, Xin, Calder, Stuart A., Cao, Huibo, Yu, Tianyi, and Xie, Weiwei. Thu . "Geometric and Magnetic Structures of K2ReI6 as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin–Orbit Coupling". United States. doi:10.1021/acs.jpcc.8b11371.
@article{osti_1558475,
title = {Geometric and Magnetic Structures of K2ReI6 as an Antiferromagnetic Insulator with Ferromagnetic Spin-Canting Originated from Spin–Orbit Coupling},
author = {Gui, Xin and Calder, Stuart A. and Cao, Huibo and Yu, Tianyi and Xie, Weiwei},
abstractNote = {We present the results of a crystallographic analysis, magnetic characterization including neutron powder diffraction, and theoretical assessment of K2ReI6 prepared using solvent reactions. K2ReI6 crystallizes in the space group P21/n with an inversion center. Magnetic measurements of K2ReI6 sample indicate dominant antiferromagnetic coupling with a Curie–Weiss temperature of θW = –63.3(1) K, effective magnetic moment ~2.64 μB/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) μB/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 K2ReI6 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. Furthermore, the results imply that K2ReI6 is an antiferromagnetic insulator with weak ferromagnetic spin-canting resulting from strong SOC-entangled ground state S = 3/2.},
doi = {10.1021/acs.jpcc.8b11371},
journal = {Journal of Physical Chemistry. C},
number = 3,
volume = 123,
place = {United States},
year = {2019},
month = {1}
}

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This content will become publicly available on January 3, 2020
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