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. 2020 Sep 4;11:4430. doi: 10.1038/s41467-020-18121-4

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 3 — Temperature evolution of the soft phonon mode across the phase transition in SnS. a χ″(E) spectra from Raman scattering showing TO_c mode as a function of temperature. b χ″(Q = (2, 0, 1), E) phonon spectra from INS (CTAX) at temperatures near and above T_C. Error bars are from Poisson statistics and represent one standard deviation. c, d Soft mode energies and linewidths (full width at half maximum) extracted from fitting INS and Raman data (fitting procedure described in “Methods”), compared with simulations. The vertical dashed line represents T_C. The energies from simulations are derived from a linear interpolation of Φ⁽²⁾ between 0 K DFT and 600 K TDEP. In c the simulation temperatures are shown on a separate axis with the theoretical T_C = 624 K aligned with the experimental T_C = 880 K. Error bars for the neutron data in (c, d) represent one standard deviation obtained from fitting using Reslib whereas those for Raman data represent a 95% confidence interval from the fitting procedure.