Density functional studies of the electronic structure and transport properties of thermoelectric materials

The present work was set to study materials, and in particular thermoelectric materials based on first-principle calculations. Density functional theory was used to calculate the electronic structure of skutterudites, Zintl compounds and black phosphorus. Transport properties can be obtained experimentally, but routines for calculating these from first-principles have not been fully developed. Thus, much effort was put into the development, implementation and testing of routines that calculate transport properties based on the electronic structure. Electron transfer analyses were also performed for selected skutterudites and Zintl compounds to explicitly investigate their bonds. The combination of experimental and theoretical studies is mutually beneficial and wherever possible experimental data have been included to verify or further investigate the electronic structure and transport properties