Violation of the rule of parsimony: Mixed local moment and itinerant Fe magnetism in Fe 3 GeN
Ternary iron nitrides are of considerable interest due to their diverse magnetic properties. We find, based on first principles calculations, that the relatively minor structural distortion from the cubic antiperovskite structure in Fe$$_3$$GeN, consisting of octahedral rotations, leads to unusual magnetic behavior. In particular, there is a separation into Fe sites with very different magnetic behaviors, specifically a site with Fe atoms having a stable local moment and a site where the Fe shows characteristics of much more itinerant behavior. This shows a remarkable flexibility of the Fe magnetic behavior in these nitrides and points towards the possibility of systemsmore »