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Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides

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    Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides
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    • Zhen Zhang
      Zhen Zhang
      Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States
      More by Zhen Zhang
      Orcidhttps://orcid.org/0009-0001-0810-8054
    • Andrew P. Porter
      Andrew P. Porter
      Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
      Ames National Laboratory, U.S. Department of Energy, Ames, Iowa 50011, United States
      More by Andrew P. Porter
    • Yang Sun*
      Yang Sun
      Department of Physics, Xiamen University, Xiamen 361005, China
      *Email: [email protected]
      More by Yang Sun
      Orcidhttps://orcid.org/0000-0002-4344-2920
    • Kirill D. Belashchenko*
      Kirill D. Belashchenko
      Department of Physics and Astronomy and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States
      *Email: [email protected]
      More by Kirill D. Belashchenko
    • Gayatri Viswanathan
      Gayatri Viswanathan
      Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
      Ames National Laboratory, U.S. Department of Energy, Ames, Iowa 50011, United States
      More by Gayatri Viswanathan
    • Arka Sarkar
      Arka Sarkar
      Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
      Ames National Laboratory, U.S. Department of Energy, Ames, Iowa 50011, United States
      More by Arka Sarkar
    • Eranga H. Gamage
      Eranga H. Gamage
      Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
      Ames National Laboratory, U.S. Department of Energy, Ames, Iowa 50011, United States
      More by Eranga H. Gamage
      Orcidhttps://orcid.org/0000-0002-6954-7130
    • Kirill Kovnir*
      Kirill Kovnir
      Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
      Ames National Laboratory, U.S. Department of Energy, Ames, Iowa 50011, United States
      *Email: [email protected]
      More by Kirill Kovnir
      Orcidhttps://orcid.org/0000-0003-1152-1912
    • Kai-Ming Ho
      Kai-Ming Ho
      Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States
      More by Kai-Ming Ho
    • Vladimir Antropov*
      Vladimir Antropov
      Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States
      Ames National Laboratory, U.S. Department of Energy, Ames, Iowa 50011, United States
      *Email: [email protected]
      More by Vladimir Antropov
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2024, 146, 24, 16878–16891
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jacs.4c05478
    Published June 4, 2024
    Copyright © 2024 American Chemical Society
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    Abstract

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    Dimerized quantum magnets are exotic crystalline materials where Bose–Einstein condensation of magnetic excitations can happen. However, known dimerized quantum magnets are limited to only a few oxides and halides. Here, we unveil 9 dimerized quantum magnets and 11 conventional antiferromagnets in ternary metal borides MTB4 (M = Sc, Y, La, Ce, Lu, Mg, Ca, and Al; T = V, Cr, Mn, Fe, Co, and Ni), where T atoms are arranged in structural dimers. Quantum magnetism in these compounds is dominated by strong antiferromagnetic (AFM) interactions between Cr (Cr and Mn for M = Mg and Ca) atoms within the dimers, with much weaker interactions between the dimers. These systems are proposed to be close to a quantum critical point between a disordered singlet spin-dimer phase, with a spin gap, and the ordered conventional Néel AFM phase. They greatly enrich the materials inventory that allows investigations of the spin-gap phase. Conventional antiferromagnetism in these compounds is dominated by ferromagnetic Mn (Fe for M = Mg and Ca) interactions within the dimers. The predicted stable and nonmagnetic (NM) YFeB4 phase is synthesized and characterized, providing a scarce candidate to study Fe dimers and Fe ladders in borides. The identified quantum, conventional, and NM systems provide a platform with abundant possibilities to tune the magnetic exchange coupling by doping and study the unconventional quantum phase transition and conventional magnetic transitions. This work opens new avenues for studying novel magnetism in borides arising from spin dimers and establishes a theoretical workflow for future searches for dimerized quantum magnets in other families of materials.

    Copyright © 2024 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/jacs.4c05478.

    • Computationally predicted β-phase stabilities, distances between the transition-metal atoms, basic property characterization, electron–phonon coupling strength, and SEM EDS analysis of YFeB4 (PDF)

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    CCDC 2325813 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif or by emailing [email protected] or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033.

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    This article is cited by 2 publications.

    1. Zhen Zhang, Shiya Chen, Feng Zheng, Vladimir Antropov, Yang Sun, Kai-Ming Ho. Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides. Journal of the American Chemical Society 2024, 146 (48) , 33179-33192. https://doi.org/10.1021/jacs.4c12648
    2. Zhen Zhang, Kirill D. Belashchenko, Vladimir Antropov. High-throughput studies of novel magnetic materials in borides. AIP Advances 2025, 15 (3) https://doi.org/10.1063/9.0000876
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2024, 146, 24, 16878–16891
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jacs.4c05478
    Published June 4, 2024
    Copyright © 2024 American Chemical Society
    Request reuse permissions

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