First-Principles Study of Co₃PdN: Magnetic Antiperovskite for Spintronics

Nitride antiperovskites, in which the cation-anion positions of the perovskite structure are inverted, have attracted considerable attention in recent years due to their remarkable properties, including permanent magnetism and potential spintronic applications. In this work, we present a first-principles DFT study of the recently synthesized magnetic antiperovskite, Co₃PdN. Its thermodynamic stability is established via chemical potential phase diagrams, underscoring its robustness relative to competing Co–N and Co–Pd intermetallic phases. In contrast, the previously predicted Co₃PtN is found to be unstable with respect to Co–Pt intermetallics, consistent with our experimental observations: XRD measurements show no antiperovskite peaks, and nitrogen does not incorporate to form Co₃PtN. Focusing on the stable Co₃PdN, our DFT analysis shows a ferromagnetic ground state with a high Curie temperature of ~600 K and demonstrates that its magnetization easy axis can be effectively tuned under strain. Moreover, the non-collinear calculations with spin-orbit coupling show the significant contribution from the single spin channel in the density of states. These high temperature FM, strain-tuned magnetic easy axis combined with its spin-polarized density of states position Co₃PdN as a promising platform for spintronic applications.