Jsymm：用于磁哈密顿量中交换张量对称性分析的Python包
Jsymm: A Python package for symmetry analysis of exchange tensors in magnetic Hamiltonians
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中文总结 AI 辅助
Jsymm是一款Python包，可从晶体学数据推导磁哈密顿量交换张量的对称性兼容形式，降低计算成本，在La₂CuO₄和α-Fe₂O₃上验证了其有效性。
中文摘要 AI 辅助
晶体的对称性通常会限制其物理性质，尤其会决定描述原子间交换相互作用的张量的可能形式，而交换相互作用支配着广泛的磁现象。考虑对称性约束可大幅简化交换张量的计算密集型第一性原理计算。本文提出Jsymm，一款直接从晶体学数据推导交换张量最一般的对称性兼容形式的Python包。对于磁性离子形成的任意键，Jsymm会生成Dzyaloshinskii-Moriya和各向异性海森堡交换相互作用的张量的符号形式，以及通过对称性与其相关的所有其他键的张量。这减少了独立模型参数的数量，大幅降低了从头算的计算成本，并避免了因违反对称性而产生的非物理结果。该包接受标准CIF文件，除交互式文本模式和Python库外，还提供网页界面。我们在La₂CuO₄和α-Fe₂O₃上验证了其实用性，重现了已知的对称性约束，并揭示了不同键的交换张量分量之间的额外关系。
英文摘要
Symmetries of a crystal often restrict its physical properties. In particular, they determine possible forms of the tensors that describe interatomic exchange interaction, which governs a wide range of magnetic phenomena. Computationally demanding first-principles calculations of the exchange tensors can be greatly simplified by taking the symmetry constraints into account. Here, we present Jsymm, a Python package that derives the most general symmetry-compatible form of the exchange tensors directly from the crystallographic data. For any bond formed by magnetic ions, Jsymm produces the tensors of the Dzyaloshinskii-Moriya and anisotropic Heisenberg exchange interaction in symbolic form, as well as the tensors for all other bonds related to it by symmetry. This reduces the number of independent model parameters, dramatically lowering the computational cost of the ab initio calculations and preventing unphysical results arising from symmetry violations. The package accepts standard CIF files and provides a web interface in addition to an interactive text mode and a Python library. We demonstrate its utility on La$_2$CuO$_4$ and $α$-Fe$_2$O$_3$, reproducing known symmetry constraints and revealing additional relations between components of the exchange tensors of different bonds.
