New possibilities with thermoelectric materials

Half-Heusler and Zintl are two broad material families where people have continuously discovered good thermoelectric materials. However, their transport properties are not all well understood, and more importantly, simulating the transport properties of these materials from first principles still presents a challenge. In this presentation, we will discuss with recent computational advance how simulation can be combined with experiment to better understand these materials, and especially how simulation can help to identify new thermoelectric materials.