DOI: 10.15125/bath-01218
title: Dataset for "Spin-order-dependent magneto-elastic coupling in two dimensional antiferromagnetic MnPSe3 observed through Raman spectroscopy"

description: 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.
description: This dataset contains details necessary to reproduce the density functional theory calculations within the associated publication.
description: 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.
description: Input files follow the order of the figures in the paper.
description: Further relevant documentation may be found in the following resources.

   Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A. P., Smogunov, A., Umari, P., and Wentzcovitch, R. M.,  2009.   QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.    Journal of Physics: Condensed Matter, 21(39), 395502.  Available from: https://doi.org/10.1088/0953-8984/21/39/395502.  

   Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio Jr, R. A., Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H.-Y., Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H.-V., Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., and Baroni, S.,  2017.   Advanced capabilities for materials modelling with Quantum ESPRESSO.    Journal of Physics: Condensed Matter, 29(46), 465901.  Available from: https://doi.org/10.1088/1361-648x/aa8f79.  

   Togo, A., and Tanaka, I.,  2015.   First principles phonon calculations in materials science.    Scripta Materialia, 108, 1-5.  Available from: https://doi.org/10.1016/j.scriptamat.2015.07.021.