发表机构
Beihang University; Cambridge University; Forschungszentrum Jülich; RWTH Aachen University（北京航空航天大学; 剑桥大学; 于利希研究中心; 亚琛工业大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文提出SpinGraph，基于自旋空间群和图论自动生成对称性不同的磁性结构，并与AMATIS集成，实现自旋哈密顿量构建的自动化，用于研究CrI3等材料的磁性。
AI 中文摘要
具有对称性约束的磁性结构是能量有利构型的候选者。枚举这些结构对于识别实验观测结果至关重要，并且在提取自旋相互作用时，为能量拟合提供了无偏、线性稳定且最优采样的参考构型。我们提出了SpinGraph，一个自动生成对称性不同的磁性构型的工作流程。SpinGraph不仅兼容更一般的自旋空间群，还允许精确控制预定的单Q或多Q态叠加。对于有限群，我们直接枚举兼容的子群。对于具有连续或特殊纯自旋部分的自旋空间群，首先枚举有限分量，然后与兼容的精确纯自旋约束相结合。这些操作被转化为实空间或傅里叶空间中的图约束。每个生成结构的对称性在构建后都会被重新评估。最后，我们将SpinGraph与磁性分析代码AMATIS集成，对绝缘单层CrI3的自旋相互作用进行了彻底的计算。SpinGraph补充了AMATIS的最后一部分，实现了自旋哈密顿量构建的完全自动化工作流程，这对于研究相变、自旋纹理、磁振子和自旋动力学至关重要。
英文摘要
Magnetic structures with symmetry constraints are candidates for energetically favorable configurations. Enumerating these structures is essential for identifying experimental observations and provides unbiased, linearly stable, and optimally sampled reference configurations for energy fitting when extracting spin interactions. We present SpinGraph, an automated workflow generating symmetry-distinct magnetic configurations. SpinGraph is not only compatible with the more general spin space groups, but also allows precise control of the prescribed single- or multi-Q states superposition. For finite groups, we enumerate compatible subgroups directly. For spin space groups with a continuous or special spin-only part, the finite component is enumerated first and then combined with the compatible exact spin-only constraints. These actions are translated into graph constraints in real or Fourier space. The symmetry of every generated structure is re-evaluated after construction. Finally, we integrate SpinGraph with the magnetic analysis code AMATIS to perform a thorough calculation for the spin interactions of the insulating monolayer CrI3. SpinGraph complements the last part of AMATIS and realizes the fully automated workflow for the spin Hamiltonian construction, which is essential for studying phase transitions, spin textures, magnons, and spin dynamics.
Comments14 pages, 2 figures, supplementary will be in the published journal
