1218 65 16705 3 57446 document 16705 MSP_09.zip application/zip 8aefd3617e33fefc14d74a0c843ab77b MD5 1719 2022-11-23 16:15:28 https://researchdata.bath.ac.uk/1218/1/MSP_09.zip 1218 1 1 application/zip other see readme.txt en public cc_by

MSP_09.zip

data 16706 3 57448 document 16706 MSP_10.zip application/zip 2a48e2879b81515653795d42c9a98c00 MD5 1705 2022-11-23 16:15:52 https://researchdata.bath.ac.uk/1218/2/MSP_10.zip 1218 2 2 application/zip other see readme.txt en public cc_by

MSP_10.zip

data 16707 3 57450 document 16707 MSP_12.zip application/zip 7fdf1539a20908199bce798158928e26 MD5 2119 2022-11-23 16:16:05 https://researchdata.bath.ac.uk/1218/3/MSP_12.zip 1218 3 3 application/zip other see readme.txt en public cc_by

MSP_12.zip

data 16708 3 57452 document 16708 MSP_13.zip application/zip c9b2448f0e250bcb581982c53a35965e MD5 2112 2022-11-23 16:16:08 https://researchdata.bath.ac.uk/1218/4/MSP_13.zip 1218 4 4 application/zip other see readme.txt en public cc_by

MSP_13.zip

data 16709 3 57454 document 16709 MSP_DFPT_209.zip application/zip deb26cab08d45d2a37eced2a47485fbe MD5 1309 2022-11-23 16:16:11 https://researchdata.bath.ac.uk/1218/5/MSP_DFPT_209.zip 1218 5 5 application/zip other see readme.txt en public cc_by

MSP_DFPT_209.zip

data 16710 3 57456 document 16710 Pseudopotentials.zip application/zip 9ca19b32ad05b6e0ccc413f403369e8d MD5 1580238 2022-11-23 16:16:14 https://researchdata.bath.ac.uk/1218/6/Pseudopotentials.zip 1218 6 6 application/zip other see readme.txt en public cc_by

Pseudopotentials.zip

data 16711 3 57460 document 16711 readme.txt text/plain 3fb21d96e7707b2888e2f22ef88772fd MD5 661 2022-11-23 16:20:52 https://researchdata.bath.ac.uk/1218/7/readme.txt 1218 7 7 text/plain other Guide to the contents of MSP*.zip en public cc_by

readme.txt

data 16712 1 57473 document 16712 indexcodes.txt text/plain df207c565632a510fc493f9b1dab7eea MD5 229 2022-11-23 16:31:24 https://researchdata.bath.ac.uk/1218/8/indexcodes.txt 1218 8 8 text/plain other Generate index codes conversion from other to indexcodes en public

indexcodes.txt

http://eprints.org/relation/isVersionOf https://researchdata.bath.ac.uk/id/document/16711 http://eprints.org/relation/isVolatileVersionOf https://researchdata.bath.ac.uk/id/document/16711 http://eprints.org/relation/isIndexCodesVersionOf https://researchdata.bath.ac.uk/id/document/16711 archive 472 disk0/00/00/12/18 2023-11-29 12:54:48 2024-07-15 11:00:06 2023-11-29 12:54:48 data_collection show Wolverson Daniel D.Wolverson@bath.ac.uk 0000-0002-5578-6018 University of Bath TRUE GE0030 dept_physics MnPSe3, Raman, magnetism, density functional theory, two dimensional Input files follow the order of the figures in the paper. Input files for the open source Quantum Espresso and Phonopy codes (and the required pseudopotentials) are provided to reproduce the calculations presented in the associated paper, with the following abstract. Layered antiferromagnetic materials have emerged as a novel subset of the two dimensional family with promising physical properties which provide a highly accessible framework in which to examine a multitude of phenomena arising from a unique combination of low dimensionality, fast spin dynamics and a robustness to external magnetic fields. Specifically, materials such as metal thiophosphates, MPX$_3$ (M = group VIIB or VIII element, X = chalcogen element), hold a lot of promise for investigating fundamental interactions between magnetic and lattice degrees of freedom, and for the exploration of developing fields such as spintronics and magnonics. Here, we use a combination of temperature dependent Raman spectroscopy and density functional theory to explore ordering-dependent interactions between the antiferromagnetic manganese spin degree of freedom and lattice vibrations via a super-exchange pathway in both bulk and few layer manganese phosphorous triselenide (MnPSe$_3$) from 5-250 K including the Ne{\'e}l transition temperature of 74 K. We observe a non-linear temperature dependent shift of all seven Raman active phonon lines, including two magnetic modes (84 cm$^{-1}$ and 109 cm$^{-1}$), a hybridised two-magnon mode (126 cm$^{-1}$) and four lesser studied vibrational modes predominantly associated with the non-magnetic sub-lattice (143 cm$^{-1}$, 156 cm$^{-1}$, 173 cm$^{-1}$, and 221 cm$^{-1}$) which possess a non-trivial spin-phonon coupling below the Ne{\'e}l temperature. Using an analytical approach consisting of combining anharmonic temperature dependent shifts with magnetic-specific Brillouin function fitting to these four phonon lines, we extract a spin-phonon coupling constant for each mode. 2023-11-29 University of Bath public RightsHolder University of Bath Horizon 2020 Framework Programme https://doi.org/10.13039/100010661 824079 OCRE Access to Commercial Services Through the EOSC-hub cent_nan This dataset contains details necessary to reproduce the density functional theory calculations within the associated publication. The input files are intended for use with Quantum Espresso open-source density functional theory code (https://www.quantum-espresso.org/) with pseudopotentials generated by the "atomic" code included with QE and contained in PSlibrary (https://www.materialscloud.org/discover/sssp/plot/efficiency/). The Phonopy code was also used. https://doi.org/10.1088/0953-8984/21/39/395502 https://doi.org/10.1088/1361-648X/aa8f79 https://doi.org/10.1016/j.scriptamat.2015.07.021 en 1 10.15125/BATH-01218 https://doi.org/10.48550/arXiv.2303.05554 pub https://doi.org/10.1038/s41699-024-00441-4 pub open Dataset