论文标题
三角形MN-O呼吸模式对多丝绒六角锰矿中磁顺序的影响
Influence of the triangular Mn-O breathing mode on the magnetic ordering in multiferroic hexagonal manganites
论文作者
论文摘要
我们使用对称分析，现象学建模和第一原理密度功能理论的组合来探索磁接地态与六边形稀有地球锰矿中详细的原子结构之间的相互作用。我们发现，磁性排序对$ AB $平面中Mn和O离子的呼吸模式敏感，该模式由高对称结构的K \ TextSubscript {1}模式描述。我们对磁相互作用的密度功能计算表明，该模式特别影响单离子各向异性和平面间对称交换。通过从我们的第一原理结果中提取磁模型哈密顿量的参数，我们开发了一个相图来描述磁性结构是各向异性和交换相互作用的函数。反过来，这使我们能够解释磁接地状态对稀土离子的身份以及K \ TextSubscript {1}模式的依赖性。
We use a combination of symmetry analysis, phenomenological modelling and first-principles density functional theory to explore the interplay between the magnetic ground state and the detailed atomic structure in the hexagonal rare-earth manganites. We find that the magnetic ordering is sensitive to a breathing mode distortion of the Mn and O ions in the $ab$ plane, which is described by the K\textsubscript{1} mode of the high-symmetry structure. Our density functional calculations of the magnetic interactions indicate that this mode particularly affects the single-ion anisotropy and the inter-planar symmetric exchanges. By extracting the parameters of a magnetic model Hamiltonian from our first-principles results, we develop a phase diagram to describe the magnetic structure as a function of the anisotropy and exchange interactions. This in turn allows us to explain the dependence of the magnetic ground state on the identity of the rare-earth ion and on the K\textsubscript{1} mode.
