Interplay Between Magnetism and Crystalline Environments in Fe-Based Intermetallic Compounds (C02)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Theoretical Condensed Matter Physics
• Term: since 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 443703006

This project will tackle the fundamental aspects of finite temperature magnetism and its interplay with the other degrees of freedom in the Fe-based intermetallic systems, based on density functional theory and dynamical mean field theory methods combined with accurate atomistic simulations. We aim at developing effective descriptors to map between the crystal structures and magnetic properties, tailoring the magnetism and hence the physical properties via substitutional and interstitial alloying, and evaluating the thermodynamic properties upon phase transformations for such materials at both the bulk and nanoparticle limits.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1487: Iron, upgraded!
• Applicant Institution: Technische Universität Darmstadt
• Project Head: Professor Hongbin Zhang, Ph.D.