High-temperature magnetostructural transition in van der Waals-layered α-MoCl3

McGuire, Michael A.; Yan, Jiaqiang; Lampen-Kelley, Paula; May, Andrew F.; Cooper, Valentino R.; Lindsay, Lucas R.; Puretzky, Alexander A.; Liang, Liangbo; KC, Santosh; Cakmak, Ercan; Calder, Stuart; Sales, Brian C.

doi:10.1103/PhysRevMaterials.1.064001

Title: High-temperature magnetostructural transition in van der Waals-layered $α - {MoCl}_{3}$

Journal Article · Tue Nov 07 00:00:00 EST 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.064001· OSTI ID:1407774

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^[1]; Lampen-Kelley, Paula ^[1];

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^[1]; KC, Santosh ^[1];

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Here, the crystallographic and magnetic properties of the cleavable 4d³ transition metal compound α–MoCl₃ are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using temperature dependent x-ray diffraction, Raman spectroscopy, and magnetization measurements. A structural phase transition occurs near 585 K, at which the Mo-Mo dimers present at room temperature are broken. A nearly regular honeycomb net of Mo is observed above the transition, and an optical phonon associated with the dimerization instability is identified in the Raman data and in first-principles calculations. The crystals are diamagnetic at room temperature in the dimerized state, and the magnetic susceptibility increases sharply at the structural transition. Moderately strong paramagnetism in the high-temperature structure indicates the presence of local moments on Mo. This is consistent with results of spin-polarized density functional theory calculations using the low- and high-temperature structures. Above the magnetostructural phase transition the magnetic susceptibility continues to increase gradually up to the maximum measurement temperature of 780 K, with a temperature dependence that suggests two-dimensional antiferromagnetic correlations.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1407774

Alternate ID(s):: OSTI ID: 1407843

Journal Information:: Physical Review Materials, Vol. 1, Issue 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 35 works

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Title: High-temperature magnetostructural transition in van der Waals-layered α - MoCl 3

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Title: High-temperature magnetostructural transition in van der Waals-layered $α - {MoCl}_{3}$