Magnetic order effects on the electronic structure of KMMnS2(M=Cu,Li) with the ThCr2Si2-type structure

Virtue, Austin; Zhou, Xiuquan; Wilfong, Brandon; Lynn, Jeffrey W.; Taddei, Keith M.; Zavalij, Peter; Wang, Limin; Rodriguez, Efrain E.

doi:10.1103/PhysRevMaterials.3.044411

Title: Magnetic order effects on the electronic structure of $K M {MnS}_{2} (M = Cu, Li)$ with the ${ThCr}_{2} {Si}_{2}$ -type structure

Journal Article · 30 April 2019 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.3.044411 · OSTI ID:1559589

Virtue, Austin ^[1]; Zhou, Xiuquan ^[1]; Wilfong, Brandon ^[1]; Lynn, Jeffrey W. ^[2];

^[3]; Zavalij, Peter ^[1]; Wang, Limin ^[1]; Rodriguez, Efrain E. ^[1]

Univ. of Maryland, College Park, MD (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We study the relationship between antiferromagnetic order and the electronic properties of KCuMnS₂ with the ThCr₂Si₂-type structure. We propose two magnetic structures for KCuMnS₂ with the ThCr₂Si₂-type structure. Powder samples of KCuMnS₂ and KLiMnS₂ were prepared for structural studies and magnetization measurements. In both compounds, the Mn²⁺ site is alloyed by either Cu⁺ or Li⁺. We also prepared single crystals of KCuMnS₂ for x-ray and neutron-diffraction studies and resistivity measurements. We relate these properties to the electronic structure calculated with density functional theory. Neutron-diffraction studies reveal that KCuMnS₂ exhibits long-range magnetic ordering with a Néel temperature near 160 K and a moment of 0.92(2) μ_B/Mn²⁺ at 6 K. In contrast, KLiMnS₂ never exhibits long-range magnetic ordering down to 3.5 K. Here, both sulfides never display a crystallographic phase transition from our temperature-dependent x-ray and neutron-diffraction studies. We discuss the magnetic phases in detail and how they relate to isostructural phases such as iron-based superconductors and related chalcogenides. Electrical resistance measurements indicate that while KCuMnS₂ is semiconducting, there is an anomaly around the Néel temperature, which indicates that long-range magnetism influences its electronic structure.

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

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1559589

Journal Information:: Physical Review Materials, Vol. 3, Issue 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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