First-principles modelling of the thermoelectric properties of n-type CaTiO3, SrTiO3 and BaTiO3

This repository provides supplementary data to accompany the paper: "First-principles modelling of the thermoelectric properties of n-type CaTiO3, SrTiO3 and BaTiO3."A. Z. Khan, J. M. Flitcroft and J. M. SkeltonMaterials Advances 5, 652–664 (2024), DOI: 10.1039/d3ma00624gThis study employs a fully ab initio approach to predict the electrical and thermal transport and thermoelectric figure of merit ZT of the oxide perovskites CaTiO3, SrTiO3 and BaTiO3 as a function of carrier concentration and temperature. This repository contains data from these calculations, including:* Optimised structures;* Lattice- dynamics calculations to evaluate phonon spectra and lattice thermal conductivities;* Electrical-transport calculations to determine the Seebeck coefficients, electrical conductivities and electronic thermal conductivities; and* Predicted n-type thermoelectric figures of merit as a function of carrier concentration and temperature.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.