Nontrivial magnetic orders in the inverse-perovskite manganese nitrides are theoretically studied by constructing a classical spin model describing the magnetic anisotropy and frustrated exchange interactions inherent in specific crystal and electronic structures of these materials. With a replica-exchange Monte Carlo technique, a theoretical analysis of this model reproduces the experimentally observed triangular Γ5g and Γ4g spin-ordered patterns and the systematic evolution of magnetic orders. Our Rapid Communication solves a 40-year-old problem of nontrivial magnetism for the inverse-perovskite manganese nitrides and provides a firm basis for clarifying the magnetism-driven negative thermal expansion phenomenon discovered in this class of materials.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics