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Data for Reexamination of the electronic phase diagram of doped NiS₂: Electronic, magnetic, and structural inhomogeneity across the Mott insulator-metal transition

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2020-11-06
2024-07-09

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2024-11-01

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Data for Reexamination of the electronic phase diagram of doped NiS₂: Electronic, magnetic, and structural inhomogeneity across the Mott insulator-metal transition

Published Date

2024-11-04

Author Contact

Leighton, Chris
leighton@umn.edu

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Abstract

Pyrite-structure NiS₂ is, in principle, a model antiferromagnetic Mott insulator that can be electron doped, hole doped, and bandwidth controlled. Despite decades of study, however, the electronic and magnetic behavior of NiS₂ have proven challenging to understand. Here, we build on recent advances establishing surface conduction in NiS₂ to completely reexamine the electronic phase behavior of electron- and hole-doped single-crystal Ni₁₋ₓCuₓS₂ and Ni₁₋ₓCoₓS₂. Magnetometry, heat capacity, neutron diffraction, and electronic transport measurements suggest that prior work missed vital details of the magnetic ordering in this system. While electron and hole doping rapidly increase the antiferromagnetic ordering temperature (by as much as 4-fold by x ≈ 0.1), signatures remain of antiferromagnetic and weak ferromagnetic ordering at the same temperatures as in undoped NiS₂. As these undoped ordering temperatures remain constant, the associated magnetic moments are diminished by doping, strongly implicating electronic/ magnetic phase coexistence across the Mott insulator-metal transition. Substantial structural changes and inhomogeneity accompany these evolutions, highlighting the importance of structural-chemical-electronic-magnetic coupling in NiS₂. The insulator-metal transition is also strongly electron/hole asymmetric, which we interpret with the aid of complementary dynamical mean-field theory results. These findings significantly revise and advance our understanding of the electronic phase behavior of this prototypical Mott insulator, highlighting the essential role of electronic, magnetic, structural, and chemical inhomogeneity across the Mott transition. This dataset contains all digital data in the published paper of the same name.

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Enclosed in this dataset are all digital data from each main-text figure in the journal article "Reexamination of the electronic phase diagram of doped NiS₂: Electronic, magnetic, and structural inhomogeneity across the Mott insulator-metal transition". Data include powder X-ray diffraction, energy dispersive X-ray spectroscopy, magnetometry (M vs T, M vs H), specific heat, powder neutron diffraction, electronic resistivity, and dynamical mean-field theory calculations. See readme file for detailed description.

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This work was primarily supported by the Department of Energy through the University of Minnesota (UMN) Center for Quantum Materials under DE-SC0016371. A portion of this research used resources at the High Flux Isotope Reactor, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The beam time was allocated to HB-2A on proposal number IPTS-32045.1. Y.L.’s contribution was supported by the Minnesota Environment and Natural Resources Trust Fund (ENRTF), as recommended by the Legislative-Citizen Commission on Minnesota Resources (LCCMR). Parts of this work were conducted in the UMN Characterization Facility, which is also partially supported by the National Science Foundation through the MRSEC program under DMR-2011401.

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Tao, Yu; Das, Bhaskar; Calder, Stuart; Day-Roberts, Ezra; Maiti, Moumita; Lee, Yeon; Komar, Caitlyn; Birol, Turan; Leighton, Chris. (2024). Data for Reexamination of the electronic phase diagram of doped NiS₂: Electronic, magnetic, and structural inhomogeneity across the Mott insulator-metal transition. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/mvgf-qh78.

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