Data for: Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites - first-principles modelling

Published: 23-02-2021| Version 2 | DOI: 10.17632/8sm35p2zch.2
Jonathan Skelton,
Jianqin Tang


This repository provides additional data to accompany the paper: "Impact of noble-gas filler atoms on the lattice thermal conductivity of CoSb3 skutterudites: first-principles modelling" J. Tang and J. M. Skelton Journal of Physics: Condensed Matter (2021), DOI: 10.1088/1361-648X/abd8b8 This article examines the structural dynamics and thermal transport of pristine CoSb3 and a series of noble gas-filled XCo8Sb24 models (X = He, Ne, Ar, Kr, Xe). This repository makes available a full set of data from these calculations, including: * Optimised structures; * Harmonic lattice-dynamics calculations; * Thermal conductivity calculations performed within the single-mode relaxation-time approximation; and * Additional data from analyses including unfolded band structures and an exploration of the effects of mass and force constants on the structural dynamics and transport. 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.