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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Hubbard dimer physics and the magnetostructural transition in the correlated cluster material Nb3Cl8
Alberto Carta1,2, Peter Mlkvik2, Fabian Grahlow3
1PSI Center for Scientific Computing, Theory, and Data, Villigen, Switzerland.
None:
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.
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