Predicting New Ferromagnetic Nitrides from Electronic Structure Theory: IrFe₃N and RhFe₃N

Abstract

Cutting corners: The perovskite-like ternary nitrides MFe3N of the iron- and platinum-group metals are theoretically investigated. All eight compounds are predicted as being ferromagnetic, with saturation moments between 7.1 and 9.2 μB per formula unit, and with larger M atoms preferentially occupying the corner position 1a (see picture). Two ternary nitrides, yet to be made, are predicted as lucrative synthetic goals.