4.7 Article

Antiferromagnetism of Double Molybdate LiFe(MoO4)2

Journal

INORGANIC CHEMISTRY
Volume 59, Issue 12, Pages 8127-8133

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.0c00432

Keywords

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Funding

  1. National Key Research Projects of China [2016YFA0300101]
  2. National Natural Science Foundation of China [11704109, 11834002]
  3. Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy
  4. National Supercomputer Center in Guangzhou (Tianhe II)

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The magnetic properties of the spin-5/2 double molybdate LiFe(MoO4)(2) have been characterized by heat capacity, magnetic susceptibility, and neutron powder diffraction techniques. Unlike the multiferroic system LiFe(WO4)(2) which exhibits two successive magnetic transitions, LiFe(MoO4)(2) undergoes only one antiferromagnetic transition at T-N similar to 23.8 K. Its antiferromagnetic magnetic structure with the commensurate propagation vector k = (0, 0.5, 0) has been determined. Density functional theory calculations confirm the antiferromagnetic ground state and provide a numerical estimate of the relevant exchange coupling constants.

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