Data for: Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys
Published: 1 June 2023| Version 1 | DOI: 10.17632/t7vbx3nbmy.1
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, , Description
This repository provides additional data to accompany the paper: "Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys" J. Cen, I. Pallikara and J. M. Skelton Chemistry of Materials 33 (21), 8404 (2021), DOI: 10.1021/acs.chemmater.1c02777 This repository makes available a subset of raw data from these calculations, including: * Optimised structures; * Phonon calculations; * Thermal conductivity calculations performed within the single-mode relaxation-time approximation. For details of how this data was generated, users 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.
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Institutions
The University of Manchester
Categories
Materials Science, Lattice Dynamics, Thermal Conductivity, Chalcogenides