Lévêque Julien, Rebolini Elisa, Lepetit Marie-Bernadette, Saúl Andrés
Aix Marseille University, CNRS, CINAM, Marseille, France.
University Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, Grenoble, France.
J Phys Condens Matter. 2024 Jul 15;36(41). doi: 10.1088/1361-648X/ad5d39.
We present a theoretical study of the magnetic properties for the pyrochlore-like NaCuFcompound, which surprisingly experience little or no frustration. The magnetic effective exchange interactions were calculated usingmethods explicitly treating the electronic correlation. A model Hamiltonian (quantum Heisenberg Hamiltonian, and for comparison a spin 1/2 Ising Hamiltonian) was built from these interactions and used to determine the zero temperature magnetic order versus magnetic field. The magnetic order at zero magnetic field is non frustrated and associated with the propagation vectorq→=(0,0,0). The magnetization versus magnetic field reveals the existence of a 1/3 plateau that could be observed in high-pulsed magnetic field experiments. Analyzing the magnetic interactions, we highlight the importance of the magnetic ion nature, and the lattice distortion, in the non-frustrated nature of the NaCuFmagnetic structure, despite its triangular/Kagome subnetworks. We believe that this non-frustrated behavior could also take place in other triangular copper-based systems.
我们对类烧绿石结构的NaCuF化合物的磁性进行了理论研究，令人惊讶的是，该化合物几乎没有或完全没有阻挫现象。使用明确处理电子关联的方法计算了磁有效交换相互作用。基于这些相互作用构建了一个模型哈密顿量（量子海森堡哈密顿量，作为比较还构建了一个自旋1/2伊辛哈密顿量），并用于确定零温度下的磁序与磁场的关系。零磁场下的磁序没有阻挫，且与传播矢量q→=(0,0,0)相关。磁化强度与磁场的关系揭示了在高脉冲磁场实验中可能观察到三分之一平台的存在。通过分析磁相互作用，我们强调了磁离子性质和晶格畸变在NaCuF磁结构无阻挫性质中的重要性，尽管其具有三角形/ Kagome子网络。我们认为这种无阻挫行为也可能发生在其他基于三角形铜的体系中。
