Data for: Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys
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.
Files
Institutions
Categories
Funding
UK Research and Innovation
MR/T043121/1
Engineering and Physical Sciences Research Council
EP/L000202
Engineering and Physical Sciences Research Council
EP/R029431