A05

In this project, we aim at obtaining accurate electronic structures for 4f-3d magnets based on the density functional theory combined with the dynamical mean field theory methods, as well as at identifying the local structural motifs which can be engineered to develop next generation permanent magnets. We focus on compounds (Y/Ce/Sm)+(Fe,Co)+X in CaCu₅-derived structures with a local crystalline structure that is tailored via substitution or light interstitials. The resulting intrinsic properties and atomistic modelling reveal the structure-property relationship upon phase decomposition and bridge to quantitative multi-scale modeling.