Data for: Thermodynamics, electronic structure and vibrational properties of Sn(n)[S(1-x)Se(x)](m) solid solutions for energy applications

Published: 12 Jun 2019 | Version 1 | DOI: 10.17632/bwhjg65xvd.1
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Description of this data

This repository provides additional data to accompany the paper:

"Thermodynamics, Electronic Structure, and Vibrational Properties of Sn(n)[S(1–x)Se(x)](m) Solid Solutions for Energy Applications"

D. S. D. Gunn, J. M. Skelton, L. A. Burton, S. Metz and S. C. Parker
Chemistry of Materials 31 (10), 3672-3685 (2019), DOI: 10.1021/acs.chemmater.9b00362

This article examines the properties of four solid-solution models: Pnma and rocksalt Sn[S,Se], Sn[S,Se](2) and Sn(2)[S,Se](3). This repository makes available a full set of data for all of the ~5,000 symmetry-unique structures across the four sets of calculations, including:

  • Optimised structures;
  • Calculated total energies and degeneracies;
  • Calculated bandgaps and partial density of states (PDoS) curves;
  • Simulated dielectric functions; and
  • Data from lattice-dynamics calculations on selected structures.

In addition, the thermodynamically averaged pair-distribution functions, PDoS curves, dielectric functions, and structural-similarity analyses presented in the paper, calculated based on a 900 K formation temperature, are also provided.

Finally, the repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code.

For details of how this data was generated, viewers are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file.

Experiment data files

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Latest version

  • Version 1

    2019-06-12

    Published: 2019-06-12

    DOI: 10.17632/bwhjg65xvd.1

    Cite this dataset

    Skelton, Jonathan; Gunn, David; Burton, Lee; Metz, Sebastian; Parker, Stephen (2019), “Data for: Thermodynamics, electronic structure and vibrational properties of Sn(n)[S(1-x)Se(x)](m) solid solutions for energy applications”, Mendeley Data, v1 http://dx.doi.org/10.17632/bwhjg65xvd.1

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Institutions

The University of Manchester, University of Bath Department of Chemistry, Universite catholique de Louvain

Categories

Materials Science, Alloys, Condensed Matter Physics, Optical Properties of Condensed Matter, Energy Materials, Electronic Structure

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CC BY 4.0 Learn more

The files associated with this dataset are licensed under a Creative Commons Attribution 4.0 International licence.

What does this mean?

This dataset is licensed under a Creative Commons Attribution 4.0 International licence. What does this mean? You can share, copy and modify this dataset so long as you give appropriate credit, provide a link to the CC BY license, and indicate if changes were made, but you may not do so in a way that suggests the rights holder has endorsed you or your use of the dataset. Note that further permission may be required for any content within the dataset that is identified as belonging to a third party.

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