KIT Materials Center

Design principles for chemical substitution in electronic materials

SchmalianVirtMatBild
Comparison of the band structure of clean FeSe (green lines) and the spectral broadening of the bands due to chemical sulfur substitution at the selenium site with a concentration of 50%.

The goal of this project is to develop and apply first-principles based design-principles for chemical substitution in electronic materials. Chemical substitution is among the most important approaches to tune parameters that govern the phase diagram and thus the physical properties of electronic materials. Examples are superconductors, magnetic materials, or materials with enhanced thermoelectric performance. New tools with predictive power for the materials performance are urgently needed to guide and support this research.

In this project, such a theoretical tool in the form of a package of software termed the Materials Lab: Substitutional Disorder will be developed. It is based on a new first principles method which combines density-functional theory and disorder-theory and allows the characterization of materials with arbitrary chemical substitution. The goal is to provide a package which enables a user to characterize chemically substituted materials and to reveal their possible functionalities. By making specific predictions to guide experiments in the search for unique materials performance, it will initiate new approaches to design electronic quantum materials via chemical substitution.

 

Name Institute
Members of this project
Robert Eder Institute for Solid State Physics (IFP)
Dirk Fuchs Institute for Solid State Physics (IFP)

Amir Haghighirad

Institute for Solid State Physics (IFP)

Frédéric Hardy

Institute for Solid State Physics (IFP)
Rolf Heid Institute for Solid State Physics (IFP)
Matthieu Le Tacon Institute for Solid State Physics (IFP)
Christoph Meingast Institute for Solid State Physics (IFP)
Jörg Schmalian Institute for Solid State Physics (IFP)
   

Stefan Schuppler

Institute for Solid State Physics (IFP)