Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 66: Topical Session (Symposium MM): Big Data in Materials Science - Managing and exploiting the raw material of the 21st century
MM 66.5: Vortrag
Donnerstag, 15. März 2018, 18:45–19:00, H 0107
An Electronic Transport Properties Database From High-Throughput Ab-initio Computations — •Francesco Ricci1, Wei Chen2,4, Umut Aydemir3,5, Jeffrey Snyder3, Gian-Marco Rignanese1, Anubhav Jain2, and Geoffroy Hautier1 — 1Institute of Condensed Matter and Nanosciences (IMCN), Université catholique de Louvain, Louvain-la-Neuve, Belgium — 2Lawrence Berkeley National Lab, Berkeley, CA, USA — 3Department of Materials Science and Engineering, Northwestern University, Evanston, USA — 4Department of Mechanical, Materials and Aerospace Engineering, Illinois Institute of Technology, Chicago, USE — 5Koç University, Department of Chemistry, Turkey
Nowadays the state-of-the-art DFT codes and the high-throughput (HT) frameworks allow us to compute materials properties at a large scale. As recently made by Materials Project (MP) 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. Some correlations between the transport properties and some applications in the field of transparent conducting oxides and thermoelectric materials will be presented.