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Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels

Author

Listed:
  • Thorben Petersen

    (Leibniz IFW Dresden)

  • Pritam Bhattacharyya

    (Leibniz IFW Dresden)

  • Ulrich K. Rößler

    (Leibniz IFW Dresden)

  • Liviu Hozoi

    (Leibniz IFW Dresden)

Abstract

The valence electronic structure of magnetic centers is one of the factors that determines the characteristics of a magnet. This may refer to orbital degeneracy, as for jeff = 1/2 Kitaev magnets, or near-degeneracy, e.g., involving the third and fourth shells in cuprate superconductors. Here we explore the inner structure of magnetic moments in group-5 lacunar spinels, fascinating materials featuring multisite magnetic units in the form of tetrahedral tetramers. Our quantum chemical analysis reveals a very colorful landscape, much richer than the single-electron, single-configuration description applied so far to all group-5 GaM4X8 chalcogenides, and clarifies the basic multiorbital correlations on M4 tetrahedral clusters: while for V strong correlations yield a wave-function that can be well described in terms of four V4+V3+V3+V3+ resonant valence structures, for Nb and Ta a picture of dressed molecular-orbital jeff = 3/2 entities is more appropriate. These internal degrees of freedom likely shape vibronic couplings, phase transitions, and the magneto-electric properties in each of these systems.

Suggested Citation

  • Thorben Petersen & Pritam Bhattacharyya & Ulrich K. Rößler & Liviu Hozoi, 2023. "Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels," Nature Communications, Nature, vol. 14(1), pages 1-5, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-40811-y
    DOI: 10.1038/s41467-023-40811-y
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    References listed on IDEAS

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    1. Min Yong Jeong & Seo Hyoung Chang & Beom Hyun Kim & Jae-Hoon Sim & Ayman Said & Diego Casa & Thomas Gog & Etienne Janod & Laurent Cario & Seiji Yunoki & Myung Joon Han & Jungho Kim, 2017. "Direct experimental observation of the molecular J eff = 3/2 ground state in the lacunar spinel GaTa4Se8," Nature Communications, Nature, vol. 8(1), pages 1-8, December.
    2. Heung-Sik Kim & Jino Im & Myung Joon Han & Hosub Jin, 2014. "Spin-orbital entangled molecular jeff states in lacunar spinel compounds," Nature Communications, Nature, vol. 5(1), pages 1-7, September.
    3. J. D. Denlinger & G.-H. Gweon & J. W. Allen & A. D. Bianchi & Z. Fisk, 2002. "Bulk Band Gaps In Divalent Hexaborides: A Soft X-Ray Emission Study," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 9(02), pages 1309-1313.
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