| dc.description.abstract | Thermoelectric materials can be a boon for the temperature regulation industry, however, before its popular use as a green energy management
solution, it is imperative that we uncover thermal transport in these materials. In the effort to discover better suited thermoelectrics, it is imperative that we are able to develop and test ab initio computational modelling methods to gain insight into the electronic and thermal properties
of materials. This is not only cheaper and easier than neutron scattering
experiments, but may also allow us to discover new materials that have the
desired transport properties.
In this thesis, we examine how well Density Functional Theory (and its
derivatives) are able to model electronic and phonon properties in a well
known pyrovskite thermoelectric, strontium titanate (STO). We used a
number of DFT calculational software to probe the electronic and phonon
dispersions, densities of state and dynamic structure factor of STO, and
compare those results to inelastic neutron scattering results from the CAMEA
multiplexing spectrometer at the Paul Schreer Institute in Switzerland.
Another aspect of materials physics presented in this thesis is that of
science communication and outreach in the form of the ”Shaking Matters”
podcast produced and hosted by myself. | |
