标题： 反钙钛矿反磁性材料中非平凡磁序的自旋模型 显示英文标题

标题： Spin Model for Nontrivial Magnetic Orders in the Inverse-Perovskite Antiferromagnets

摘要： 非反钙钛矿锰氮化物中非平凡的磁序通过构建一个描述这些材料特定晶体和电子结构固有磁各向异性和受挫交换相互作用的经典自旋模型进行了理论研究。 使用复制交换蒙特卡罗技术，对该模型的理论分析再现了实验观察到的三角形\Gamma ^{5g}和\Gamma ^{4g}自旋有序模式以及磁序的系统演变。 我们的工作解决了非反钙钛矿锰氮化物非平凡磁性40年来的难题，并为阐明此类材料中发现的磁致负热膨胀现象提供了坚实的基础。 显示英文摘要

摘要： 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 \Gamma^{5g} and \Gamma^{4g} spin ordered patterns and the systematic evolution of magnetic orders. Our work 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.