Coak, Matthew John, Jarvis, David M., Hamidov, Hayrullo, Wildes, Andrew R., Paddison, Joseph A. M., Liu, Chengwei, Haines, Charles R. S., Dang, Ngoc T., Kichanov, Sergey E., Savenko, Boris N., Lee, Sungmin, Kratochvílová, Marie, Klotz, Stefan, Hansen, Thomas C., Kozlenko, Denis P., Park, Je-Geun and Saxena, Siddharth S. (2020) Data for Emergent magnetic phases in pressure-tuned van der Waals antiferromagnet FePS3. [Dataset]

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Abstract

Layered van-der-Waals 2D magnetic materials are of great interest in fundamental condensedmatter physics research, as well as for potential applications in spintronics and device physics. We present neutron powder diffraction data using new ultra-high-pressure techniques to measure the magnetic structure of Mott-insulating 2D honeycomb antiferromagnet FePS3 at pressures up to 183 kbar and temperatures down to 80 K. These data are complemented by high-pressure magnetometry and reverse Monte Carlo modeling of the spin configurations. As pressure is applied, the previously-measured ambient-pressure magnetic order switches from an antiferromagnetic to a ferromagnetic interplanar interaction, and from 2D-like to 3D-like character. The overall antiferromagnetic structure within the ab planes, ferromagnetic chains antiferromagnetically coupled, is
preserved, but the magnetic propagation vector is altered from k = (0, 1, 1/2) to k = (0, 1, 0), a halving of the magnetic unit cell size. At higher pressures, coincident with the second structural transition and the insulator-metal transition in this compound, we observe a suppression of this long-range-order and emergence of a form of magnetic short-range order which survives above room temperature. Reverse Monte Carlo fitting suggests this phase to be a short-ranged version of the original ambient pressure structure - with the Fe moment size remaining of similar magnitude and with a return to antiferromagnetic interplanar correlations. The persistence of magnetism well into the HP-II metallic state is an observation in contradiction with previous x-ray spectroscopy results which suggest a spin-crossover transition.

Item Type:	Dataset
Subjects:	Q Science > QA Mathematics Q Science > QC Physics
Divisions:	Faculty of Science, Engineering and Medicine > Science > Physics
Type of Data:	Experimental data
Library of Congress Subject Headings (LCSH):	Antiferromagnetism, Magnetism, Quasimolecules, Monte Carlo method, Pressure -- Measurement
Publisher:	University of Warwick, Department of Physics
Official Date:	2 November 2020
Dates:	Date Event 2 November 2020 Created
Status:	Not Peer Reviewed
Publication Status:	Published
Media of Output (format):	.txt .fig .pdf .xlsx .xy .dat
Description:	The raw neutron diffraction data are hosted (permanently, and free to access, after a 12 month embargo) on the DOI archive of the Institut Laue Langevin: https://doi.ill.fr/10.5291/ill-data.5-31-2545 https://doi.ill.fr/10.5291/ill-data.5-31-2646 The reduced data - powder diffraction patterns - are included as tab-seperated data column text files in the Data files folder, with a spreadsheet explaining which measurement each corresponds to. Data are in 2theta, No of Counts, Error 3-column format. These are split between 3 folders - 2 for the experiments carried out at the ILL, and one for the data from Russia. Additionally, the results of the Reverse Monte Carlo simulations in Spinvert are included in the Simulation data folder, including the config files required to run the simulations.
Date of first compliant deposit:	8 March 2021
Date of first compliant Open Access:	8 March 2021
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID IBS-R009-G1 Institute for Basic Science http://dx.doi.org/10.13039/501100010446 UNSPECIFIED Jesus College, University of Cambridge http://dx.doi.org/10.13039/501100000644 UNSPECIFIED [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266 K2-2017-024 [MES] Ministry of Education and Science of the Russian Federation http://dx.doi.org/10.13039/501100003443 2020R1A3B2079375 National Research Foundation of Korea http://dx.doi.org/10.13039/501100003725 UNSPECIFIED [DOE] U.S. Department of Energy http://dx.doi.org/10.13039/100000015 681260 H2020 European Research Council http://dx.doi.org/10.13039/100010663
Related URLs:	Related item in WRAP Other
Contributors:	Contribution Name Contributor ID Depositor Coak, Matthew John 94376

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