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

Published

April 30, 2019

Author(s)

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

Abstract

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.

Citation

Physical Review Materials

Volume

3

Issue

4

Pub Type

Journals

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Keywords

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

Citation

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 ThCr₂Si₂-Type Structure, Physical Review Materials, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=927141 (Accessed October 20, 2025)