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

• Subject Area: Synthesis and Properties of Functional Materials ; Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale
• Term: since 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 463184206

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.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1548: FLAIR - Fermi Level Engineering Applied to Oxide Electroceramics
• Applicant Institution: Technische Universität Darmstadt
• Project Head: Professor Dr. Karsten Albe