Data for: Approximate models for the lattice thermal conductivity of alloy thermoelectrics
Description
This online repository provides additional data to accompany the paper: "Approximate models for the lattice thermal conductivity of alloy thermoelectrics" J. M. Skelton Journal of Materials Chemistry C (2021), DOI: 10.1039/D1TC02026A This article provides a detailed theoretical characterisation of the thermal transport in Pnma SnS and SnSe, and builds on previous work on the Pnma Sn(S,Se) alloy system to develop and benchmarks a series of approximate models for the thermal conductivity of the Sn(S0.1875Se0.8125) alloy. This repository makes available a full set of data from these calculations, including: * Data for the alloy model; * Structures; * Harmonic lattice-dynamics calculations; and * Anharmonic lattice-dynamics and thermal-conductivity calculations. The repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code. 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.