Negative thermal expansion and magnetoelastic coupling in the breathing pyrochlore lattice material LiGaCr4 S8

G. Pokharel; A. F. May; D. S. Parker; S. Calder; G. Ehlers; A. Huq; S. A.J. Kimber; H. Suriya Arachchige; L. Poudel; M. A. McGuire; D. Mandrus; A. D. Christianson

doi:10.1103/PhysRevB.97.134117

Negative thermal expansion and magnetoelastic coupling in the breathing pyrochlore lattice material LiGaCr4 S8

G. Pokharel, A. F. May, D. S. Parker, S. Calder, G. Ehlers, A. Huq, S. A.J. Kimber, H. Suriya Arachchige, L. Poudel, M. A. McGuire, D. Mandrus, A. D. Christianson

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Abstract

The physical properties of the spinel LiGaCr4S8 have been studied with neutron diffraction, x-ray diffraction, magnetic susceptibility, and heat capacity measurements. The neutron diffraction and synchrotron x-ray diffraction data reveal negative thermal expansion (NTE) below 111(4) K. The magnetic susceptibility deviates from Curie-Weiss behavior with the onset of NTE. At low temperature a broad peak in the magnetic susceptibility at 10.3(3) K is accompanied by the return of normal thermal expansion. First-principles calculations find a strong coupling between the lattice and the simulated magnetic ground state. These results indicate strong magnetoelastic coupling in LiGaCr4S8.

Original language	English
Article number	134117
Journal	Physical Review B
Volume	97
Issue number	13
DOIs	https://doi.org/10.1103/PhysRevB.97.134117
State	Published - Apr 30 2018

Funding

We thank C. Batista for useful discussions and S. Lapidus for help with the x-ray diffraction measurements. A.D.C., A.F.M., M.A.M., and D.S.P. were supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. G.P. and D.M. acknowledge support from the Gordon and Betty Moore Foundation's EPiQS Initiative through Grant No. GBMF4416. This research used resources at the Spallation Neutron Source and the High Flux Isotope Reactor, a Department of Energy (DOE), Office of Science User Facility operated by Oak Ridge National Laboratory (ORNL). Use of the Advanced Photon Source at Argonne National Laboratory was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). The identification of any commercial product or a trade name does not necessarily imply endorsement or recommendation by the National Institute of Standards and Technology.

Funders	Funder number
US Department of Energy
UT-Battelle
U.S. Department of Energy
Gordon and Betty Moore Foundation
Office of Science
Basic Energy Sciences
Argonne National Laboratory
Oak Ridge National Laboratory	ORNL

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10.1103/PhysRevB.97.134117

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Pokharel, G., May, A. F., Parker, D. S., Calder, S., Ehlers, G., Huq, A., Kimber, S. A. J., Arachchige, H. S., Poudel, L., McGuire, M. A., Mandrus, D., & Christianson, A. D. (2018). Negative thermal expansion and magnetoelastic coupling in the breathing pyrochlore lattice material LiGaCr4 S8. Physical Review B, 97(13), Article 134117. https://doi.org/10.1103/PhysRevB.97.134117

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abstract = "The physical properties of the spinel LiGaCr4S8 have been studied with neutron diffraction, x-ray diffraction, magnetic susceptibility, and heat capacity measurements. The neutron diffraction and synchrotron x-ray diffraction data reveal negative thermal expansion (NTE) below 111(4) K. The magnetic susceptibility deviates from Curie-Weiss behavior with the onset of NTE. At low temperature a broad peak in the magnetic susceptibility at 10.3(3) K is accompanied by the return of normal thermal expansion. First-principles calculations find a strong coupling between the lattice and the simulated magnetic ground state. These results indicate strong magnetoelastic coupling in LiGaCr4S8.",

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AU - Arachchige, H. Suriya

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AB - The physical properties of the spinel LiGaCr4S8 have been studied with neutron diffraction, x-ray diffraction, magnetic susceptibility, and heat capacity measurements. The neutron diffraction and synchrotron x-ray diffraction data reveal negative thermal expansion (NTE) below 111(4) K. The magnetic susceptibility deviates from Curie-Weiss behavior with the onset of NTE. At low temperature a broad peak in the magnetic susceptibility at 10.3(3) K is accompanied by the return of normal thermal expansion. First-principles calculations find a strong coupling between the lattice and the simulated magnetic ground state. These results indicate strong magnetoelastic coupling in LiGaCr4S8.

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Negative thermal expansion and magnetoelastic coupling in the breathing pyrochlore lattice material LiGaCr4 S8

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