An Electronic Transport Properties Database From High-Throughput Ab-initio Computations

Nowadays the state-of-the-art DFT codes and the high-throughput (HT) frameworks allow us to compute materials properties at a large scale. The Material Project (MP) is one of the biggest project that aims to compute and share structures and properties of materials. As recently made for elastic and piezoelectric tensors, we will present a large and freely accessible data set of transport properties as effective mass and Seebeck coefficient. This transport data has been computed on top of energy band structures available in MP, using the well-known BoltzTraP code inserted in a HT framework. Given the importance of electronic transport properties, the whole community of material science researcher will benefit from this database. We will present the work flow to obtain the data and the data set. We will also study some of the correlation between transport properties and present applications in the field of transparent conducting oxides and thermoelectric materials.