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Browsing by Author "Ritz, Ethan T"

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    Raman spectroscopy data and phonon calculations for ScV6Sn6 in P6/mmm and R-3m structures, 2023
    (2023-06-27) Ritz, Ethan T; Birol, Turan; Gu, Yanhong; Musfeldt, Janice L; eritz@umn.edu; Ritz, Ethan T; Birol Research Group, University of Minnesota; Musfeldt Group, University of Tennessee Knoxville
    We use density functional theory (DFT) to calculate the phonon frequencies and the distortions associated with them in the compound ScV6Sn6 in the P6/mmm and R-3m space groups, then compute the overlap between the Raman-active phonons in each structure. This data includes scripts to generate the DFT submission files, the results of those simulations, as well as MATLAB scripts to plot the results. We also include experimental Raman spectroscopy data at temperatures from 5.5 K to 300 K.