FePc 分子一维阵列磁性质建模
Modelling the magnetic properties of 1D arrays of FePc molecules
AI总结：
本研究通过DFT计算和广义海森堡模型，结合蒙特卡罗模拟，解释了FePc一维链高场磁化不饱和现象，并证实其为易激发孤子的分子化合物。
摘要：
我们研究了酞菁铁（FePc）的磁性质，这些分子在薄膜或粉末中生长时实验上排列为准一维链。通过 DFT 计算，我们重现了实验中发现的结构参数，然后构建了具有单离子各向异性的广义海森堡磁模型，并计算了其参数。结果表明，FePc 分子之间存在各向异性交换相互作用 $J$，以及易平面单离子各向异性 $D$。利用该模型进行蒙特卡罗模拟，我们找到了高场下磁化强度不饱和的解释，我们认为这归因于各向异性交换相互作用 $J$。最后，我们还研究了磁孤子随温度和磁场的变化。这些结果提供了额外证据，表明 FePc 是一种承载孤子的分子化合物，孤子主要在分子 $xy$ 平面内容易被激发。
英文摘要：
We investigate the magnetic properties of Fe Phthalocyanines (FePc) that are experimentally arranged in quasi one-dimensional chains when they are grown in thin films or powders. By means of DFT calculations we reproduce the structural parameters found in experiments, and then we build a generalized Heisenberg magnetic model with single ion anisotropy, and calculate its parameters. The results show a anisotropic exchange interaction $J$ between FePc molecules, and an easy plane single ion anisotropy $D$. By means of Monte Carlo simulations, with this model, we found an explanation to the non-saturation of the magnetization found at high fields, which we interpret is due to the anisotropic exchange interaction $J$. Finally, we also investigate the presence of magnetic solitons versus temperature and magnetic field. This results provide additional evidence that FePc is a soliton bearing molecular compound, with solitons easily excited mainly in the molecular $xy$ plane.
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