Spinteract：一个将磁相互作用细化为漫散射数据的程序
Spinteract: A Program to Refine Magnetic Interactions to Diffuse Scattering Data
摘要：
磁扩散散射-在材料磁有序温度以上的中子衍射数据中观察到的广泛的磁散射特征-提供了有关材料磁哈密顿量的丰富信息来源。然而，由于缺乏可以将磁相互作用参数的值拟合到这样的数据的可用计算机软件，该信息通常仍然未被充分利用。在这里，一个开源的计算机程序，Spinteractive，提出，它使直接细化的磁相互作用参数粉末和单晶磁漫散射数据。这种方法的理论和实施进行了总结。例子提出了改进公布的实验漫散射数据集的规范反铁磁体MnO和高度受挫的经典自旋液体Gd 3Ga 5 O 12。概述了数据收集和完善的准则，并讨论了这种方法的可能发展。
英文摘要：
Magnetic diffuse scattering -- the broad magnetic scattering features observed in neutron-diffraction data above a material's magnetic ordering temperature -- provides a rich source of information about the material's magnetic Hamiltonian. However, this information has often remained under-utilised due to a lack of available computer software that can fit values of magnetic interaction parameters to such data. Here, an open-source computer program, Spinteract, is presented, which enables straightforward refinement of magnetic interaction parameters to powder and single-crystal magnetic diffuse scattering data. The theory and implementation of this approach are summarised. Examples are presented of refinements to published experimental diffuse-scattering data sets for the canonical antiferromagnet MnO and the highly-frustrated classical spin liquid Gd3Ga5O12. Guidelines for data collection and refinement are outlined, and possible developments of the approach are discussed.
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