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<p>We present a combined computational and experimental study of Nb<sub>3</sub>Cl<sub>8</sub>, a correlated layered material containing Nb trimers, through the lens of competing intra- and intercluster interactions. Different proposed explanations for its magnetostructural transition, such as charge disproportionation, antiferromagnetic quenching, and interlayer singlet formation, are investigated in light of the various reported low-temperature structures. Our findings rule out the previously proposed charge-disproportionation, suggest an intricate interplay between Mott physics and the formation of interlayer singlets, and also hint at a possible explanation of the observed intratrimer scissoring distortion. We suggest that the physics of Nb<sub>3</sub>Cl<sub>8</sub> should be understood in the context of weakly coupled Hubbard dimers.</p><p></p>

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Hubbard dimer physics and the magnetostructural transition in the correlated cluster material Nb3Cl8

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月20日

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  • Alberto Carta,
  • Peter Mlkvik,
  • Fabian Grahlow,
  • Markus Ströbele,
  • H.-Jürgen Meyer,
  • Carl P. Romao,
  • Nicola A. Spaldin,
  • Claude Ederer

摘要

We present a combined computational and experimental study of Nb3Cl8, a correlated layered material containing Nb trimers, through the lens of competing intra- and intercluster interactions. Different proposed explanations for its magnetostructural transition, such as charge disproportionation, antiferromagnetic quenching, and interlayer singlet formation, are investigated in light of the various reported low-temperature structures. Our findings rule out the previously proposed charge-disproportionation, suggest an intricate interplay between Mott physics and the formation of interlayer singlets, and also hint at a possible explanation of the observed intratrimer scissoring distortion. We suggest that the physics of Nb3Cl8 should be understood in the context of weakly coupled Hubbard dimers.