This readme.txt file was generated on 2024-10-11 by Yu Tao
Suggested citation for dataset: 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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GENERAL INFORMATION
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1. Title of Dataset
Data for Reexamination of the electronic phase diagram of doped NiS₂: Electronic, magnetic, and structural inhomogeneity across the Mott insulator-metal transition
2. Author Information
Principal Investigator Contact Information
Name: Chris Leighton
Institution: University of Minnesota
Address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Email: leighton@umn.edu
ORCID: 0000-0003-2492-0816
Associate or Co-investigator Contact Information
Name: Yu Tao
Institution: University of Minnesota
Address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Email: tao00125@umn.edu
ORCID: 0000-0001-5997-9143
Associate or Co-investigator Contact Information
Name: Bhaskar Das
Institution: University of Minnesota
Address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Email: dasb@umn.edu
ORCID: 0000-0001-7444-0701
Associate or Co-investigator Contact Information
Name: Stuart Calder
Institution: Oak Ridge National Laboratory
Address: Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830
Email: caldersa@ornl.gov
ORCID: 0000-0001-8402-3741
Associate or Co-investigator Contact Information
Name: Ezra Day-Roberts
Institution: University of Minnesota
Address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Email: dayro001@umn.edu
ORCID: 0000-0003-3580-4028
Associate or Co-investigator Contact Information
Name: Moumita Maiti
Institution: University of Minnesota
Address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Email: maiti020@umn.edu
ORCID: 0000-0002-5064-4408
Associate or Co-investigator Contact Information
Name: Yeon Lee
Institution: University of Minnesota
Address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Email: lee02918@umn.edu
ORCID:
Associate or Co-investigator Contact Information
Name: Caitlyn Komar
Institution: University of Minnesota
Address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Email: komar049@umn.edu
ORCID:
Associate or Co-investigator Contact Information
Name: Turan Birol
Institution: University of Minnesota
Address: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN 55455
Email: tbirol@umn.edu
ORCID: 0000-0001-5174-3320
3. Date published or finalized for release:
2024-10-11
4. Date of data collection (single date, range, approximate date) <suggested format YYYYMMDD>
2020-11-06 to 2024-07-09
5. Geographic location of data collection (where was data collected?):
University of Minnesota
Oak Ridge National Lab
6. Information about funding sources that supported the collection of the data:
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.
7. Overview of the data (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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SHARING/ACCESS INFORMATION
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1. Licenses/restrictions placed on the data:
http://creativecommons.org/licenses/by/4.0/
2. Links to publications that cite or use the data:
manuscript under review
3. Was data derived from another source?
No
4. Terms of Use: Data Repository for the U of Minnesota (DRUM) By using these files, users agree to the Terms of Use. https://conservancy.umn.edu/pages/policies/#drum-terms-of-use
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DATA & FILE OVERVIEW
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1. File List
A. Filename: Figure1.zip
Short description: Powder X-ray diffraction, energy-dispersive X-ray spectra data on Co- or Cu-doped NiS₂
B. Filename: Figure2.dat
Short description: Data of magnetic phase diagram of Co- or Cu-doped NiS₂
C. Filename: Figure3.zip
Short description: Magnetization (M) vs. temperature (T) or magnetic field (H) data on Co- or Cu-doped NiS₂
D. Filename: Figure4.zip
Short description: Temperature (T) dependent specific heat (Cp) data on Co- or Cu-doped NiS₂
E. Filename: Figure5.zip
Short description: Temperature (T) dependent neutron powder diffraction data on Co-doped NiS₂
F. Filename: Figure6.zip
Short description: Temperature (T) dependent electrical resistivity (ρ) data on Co- or Cu-doped NiS₂
G. Filename: Figure7.zip
Short description: Doping dependent magnetic and electronic parameters of Co- or Cu-doped NiS₂
H. Filename: Figure8.zip
Short description: Dynamical mean-field theory (DMFT) calculated spectral function and density of states of NiS₂
2. Relationship between files: Follow the order of figure numbers.
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METHODOLOGICAL INFORMATION
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1. Description of methods used for collection/generation of data:
Refer to published paper: Reexamination of the electronic phase diagram of doped NiS₂: Electronic, magnetic, and structural inhomogeneity across the Mott insulator-metal transition
2. Methods for processing the data: <describe how the submitted data were generated from the raw or collected data>
Refer to published paper: Reexamination of the electronic phase diagram of doped NiS₂: Electronic, magnetic, and structural inhomogeneity across the Mott insulator-metal transition
3. Instrument- or software-specific information needed to interpret the data:
N/A
4. Standards and calibration information, if appropriate:
N/A
5. Environmental/experimental conditions:
Refer to published paper: Reexamination of the electronic phase diagram of doped NiS₂: Electronic, magnetic, and structural inhomogeneity across the Mott insulator-metal transition
6. Describe any quality-assurance procedures performed on the data:
N/A
7. People involved with sample collection, processing, analysis and/or submission:
Refer to author information
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DATA-SPECIFIC INFORMATION FOR: Figure1.zip
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1. Variable List
A. Name: 2theta (deg)
Description: High-resolution XRD 2theta angle in degrees
B. Name: Intensity (a.u.)
Description: High-resolution XRD intensity
C. Name: E (keV)
Description: EDS energy
D. Name: I(keV)
Description: EDS intensity
E. Name: x
Description: Co or Cu doping level
F. Name: a (angstrom)
Description: cubic lattice parameter
G. Name: FWHM (deg)
Description: Full width at half maximum of XRD Bragg peaks
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DATA-SPECIFIC INFORMATION FOR: Figure2.dat
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1. Variable List
A. Name: x
Description: Co or Cu doping level
B. Name: MWF (emu/g)
Description: weak ferromagnetic moment
C. Name: TWF (K)
Description: weak ferromagnetic transition temperature
D. Name: TN (K)
Description: Neel temperature of undoped NiS2
E. Name: TND (K)
Description: Neel temperature of doped NiS2
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DATA-SPECIFIC INFORMATION FOR: Figure3.zip
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1. Variable List
A. Name: T (K)
Description: temperature
B. Name: M (emu/g)
Description: magnetization
C. Name: H (kOe)
Description: magnetic field
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DATA-SPECIFIC INFORMATION FOR: Figure4.zip
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1. Variable List
A. Name: T (K)
Description: temperature
B. Name: Cp (J/mol/K)
Description: specific heat
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DATA-SPECIFIC INFORMATION FOR: Figure5.zip
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1. Variable List
A. Name: 2theta (deg)
Description: neutron diffraction 2theta angle in degrees
B. Name: Intensity (a.u.)
Description: High-resolution XRD intensity
C. Name: I (a.u.)
Description: magnetic intensity (normalized)
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DATA-SPECIFIC INFORMATION FOR: Figure6.zip
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1. Variable List
A. Name: T (K)
Description: temperature
B. Name: ρ (ohm cm)
Description: electrical resistivity
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DATA-SPECIFIC INFORMATION FOR: Figure7.zip
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1. Variable List
A. Name: x
Description: Co or Cu doping level
B. Name: Hc (kOe)
Description: coercivity field
C. Name: ρ (ohm cm)
Description: electrical resistivity
D. Name: Ea (meV)
Description: activation energy
E. Name: γ (J/mol/K2)
Description: sommerfeld coefficient
F. Name: Debye T (K)
Description: Debye temperature
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DATA-SPECIFIC INFORMATION FOR: Figure8.zip
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1. Variable List
A. Name: DOS (eV-1)
Description: density of states
B. Name: E (eV)
Description: energy
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DATATREE
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| Readme.txt
| Figure2.dat
|
+---Figure1
| Fig1a.dat
| Fig1b.dat
| Fig1c.dat
| Fig1d.dat
| Fig1e.dat
| Fig1f.dat
|
+---Figure3
| Fig3af.dat
| Fig3bg.dat
| Fig3ch.dat
| Fig3di.dat
| Fig3ej.dat
| Fig3k.dat
| Fig3l.dat
| Fig3m.dat
| Fig3n.dat
| Fig3o.dat
|
+---Figure4
| Fig4af.dat
| Fig4ak.dat
| Fig4bg.dat
| Fig4bl.dat
| Fig4ch.dat
| Fig4cm.dat
| Fig4di.dat
| Fig4dn.dat
| Fig4ej.dat
| Fig4eo.dat
|
+---Figure5
| Fig5a_dinset.dat
| Fig5b_einset.dat
| Fig5c_finset.dat
| Fig5d.dat
| Fig5e.dat
| Fig5f.dat
|
+---Figure6
| Fig6a.dat
| Fig6b.dat
|
+---Figure7
| Fig7b.dat
| Fig7c.dat
| Fig7de.dat
| Fig7fg.dat
|
\---Figure8
Fig8a.png
Fig8b.dat
Fig8c.png