Harmonic Phonon Transport in Strontium Titanate: experiment vs computation
Master thesis
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https://hdl.handle.net/11250/3086694Utgivelsesdato
2023Metadata
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Sammendrag
Thermoelectric materials can be a boon for the temperature regulation industry, however, before its popular use as a green energy managementsolution, 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 propertiesof materials. This is not only cheaper and easier than neutron scatteringexperiments, but may also allow us to discover new materials that have thedesired transport properties.In this thesis, we examine how well Density Functional Theory (and itsderivatives) are able to model electronic and phonon properties in a wellknown pyrovskite thermoelectric, strontium titanate (STO). We used anumber of DFT calculational software to probe the electronic and phonondispersions, densities of state and dynamic structure factor of STO, andcompare those results to inelastic neutron scattering results from the CAMEAmultiplexing spectrometer at the Paul Schreer Institute in Switzerland.Another aspect of materials physics presented in this thesis is that ofscience communication and outreach in the form of the ”Shaking Matters”podcast produced and hosted by myself.