| Abstract Scope |
Advances in materials synthesis and chemistry have enabled the realization of numerous novel materials and their alloys, many of them with complex electronic structures and transport features. Here I present an efficient fully ab initio computational method that we have developed, to calculate electronic and thermoelectric properties of such materials. The method is formulated in the Boltzmann Transport code Electra, which is publicly available. Using this, I will focus on electronic transport studies in half- and full-Heusler compounds and their alloys, which are prominent thermoelectric materials. I discuss optimization directions for their thermoelectric power factor by identifying favourable electronic structure features. Scalability and accuracy further allows the extraction of test sets that serve machine learning purposes, and in this context I will present the development of effective descriptors that allow fast scan of a large number of materials and their alloys for enhanced electronic conductivity and power factors. |