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Magnetic Order Effects on the Electronic Structure of KMMnSd2^ (M=Cu,Li) with the ThCr2Si2-Type Structure



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


We propose three magnetic structures for KCuMnS^26 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 KCuMnS6d2^ for x-ray and neutron diffraction studies and resistivity measurements. We relate these properties to the electronic structure calculated with density functional theory. Neutron diffractions studies reveal that KCuMnS2 exhibits long-range magnetic ordering with a Neel temperature near 160 K and a moment of 0.92(2) υB/Mn2+ at 6 K. In contrast, KLiMnS2 never exhibits long-range magnetic ordering down to 3.5 K. 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 other Mn-based sulfides that are isostructural. Electrical resistance measurements indicate that while KCuMnS2 is semiconducting, there is an anomaly around the Neel temperature, which indicates that long range magnetism influences its electronic structure.
Physical Review Materials


Magnetic Order, Electrical conductivity, Magnetic susceptibility, Meutron diffraction, X-ray diffraction, Chalcogenides


Virtue, A. , Zhou, X. , Wilfong, B. , Lynn, J. , Taddei, K. , Zavalij, P. , Wang, L. and Rodriguez, E. (2019), Magnetic Order Effects on the Electronic Structure of KMMnSd2^ (M=Cu,Li) with the ThCr<sub>2</sub>Si<sub>2</sub>-Type Structure, Physical Review Materials, [online], (Accessed April 12, 2024)
Created April 29, 2019, Updated October 12, 2021