Raman spectroscopy data and phonon calculations for ScV6Sn6 in P6/mmm and R-3m structures, 2023
2023-06-27
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2022-12-16
2023-04-28
2023-04-28
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2023-04-30
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Title
Raman spectroscopy data and phonon calculations for ScV6Sn6 in P6/mmm and R-3m structures, 2023
Published Date
2023-06-27
Author Contact
Ritz, Ethan T
eritz@umn.edu
eritz@umn.edu
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Experimental Data
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Abstract
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.
Description
The "phonon_calc" directory contains bash and Python 3 scripts for generating density functional theory input files for use with the Vienna Ab Initio Simulation Package (VASP). The "plotting" directory contains MATLAB scripts for plotting the figures in the related publication. The "TdepRaman_ScVSn" directory contains experimental Raman spectroscopy data used in the related publication.
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https://arxiv.org/abs/2305.01086
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Work at the University of Minnesota (ETR and TB) was supported by NSF CAREER grant DMR-2046020.
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Suggested citation
Ritz, Ethan T; Birol, Turan; Gu, Yanhong; Musfeldt, Janice L. (2023). Raman spectroscopy data and phonon calculations for ScV6Sn6 in P6/mmm and R-3m structures, 2023. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/bchr-e775.
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