B01
Fermi level engineering of grain boundaries in perovskite oxides by first-principles calculations

Overview

The coupled mechanical, entropic, and space-charge effects preclude the fundamental understanding of the influence of grain boundaries effect on charge segregation/transport dynamics and therefore the Fermi level. In this project, by combining electronic structure calculations with Monte-Carlo methods and machine learning approaches, we develop a computational framework for understanding the role of all these variables. The focus is on the interplay of bulk (Fermi level) and GB effects by studying dopant distributions under equilibrium and non-equilibrium conditions as well as the formation of grain boundary phases.

Researchers

  Name Contact
Prof. Dr. rer. nat. Karsten Albe
Materials Modelling Division
Head of Research Group
+49 6151 16-21900
L6|01 211
Mahmoud Serour M.Sc.
+49 6151 16-21891
L6I01 212

Publications

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