Ab initio crystal structure search and modeling of new oxide-based thermoelectric materials

SNIC 2022/5-570


SNIC Medium Compute

Principal Investigator:

Isabella Concina


LuleƄ tekniska universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics



The applicant Isabella Concina joined the Experimental Physics group at LuleƄ University of Technology (LTU) in March 2015, as part of the Division of Materials Science. Her research focuses on the development of new advanced metal-oxide nanostructures for advanced applications. Of special interest is the new class of highly efficient materials, called high-entropy semiconductors (HES). The HES systems are complex materials with more than five various types of atoms. Such compositions allow HES to be applied in numerous fields like energy conversion/storage, engineering, medicine and others. The HES show superior transport properties including high electrical conductivity, high Seebeck coefficient, good stability, oxidation resistance and no toxicity over conventional alloys, especially at elevated temperatures. As a result of the previously conducted theoretical calculations, one papers was accepted to the journal Science with Impact Factor of 5.08. In the continuation of the work, more calculations will be conducted for oxide-based HES. For this project studies of new oxide-based HES will be done by combining theoretical modeling and experiments. The experimental part carried out by Post-Doc Khabib Yusupov (Experimental Physics Materials, LTU), and Daria Pankratova ((Experimental Physics Materials, LTU), and Post-Doc Khabib Yusupov (Division of Material Design, LiU). The theoretical part will focus on prediction of new HES systems via utilization of AFLOW and VASP packages. Within the project three main routes of research will be followed: HE oxides (bulk materials for thermoelectric applicaiton), HE perovskites (for solar energy conversion), and HE MXenes (for both mentioned applications). By combining theoretical modeling and experiments we aim to increase the understanding of HE semiconductors, their transport properties, and new compositions.