Spin model for nontrivial types of magnetic order in inverse-perovskite antiferromagnets

Masahito Mochizuki, Masaya Kobayashi, Reoya Okabe, Daisuke Yamamoto

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


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.

Original languageEnglish
Article number060401
JournalPhysical Review B
Issue number6
Publication statusPublished - 2018 Feb 5

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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