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
本文提出无偏第一性原理构建对称完整张量自旋哈密顿量的通用框架，并在AMATIS中自动化实现，应用于二维范德华磁体，揭示了手性、高阶张量及交错磁等隐藏物理，为发现非常规磁相提供预测性替代方案。
AI 中文摘要
磁性基态通常使用自旋哈密顿量进行预测，其相互作用项是先验选择的，这可能会忽略控制复杂磁序的微观相互作用。在此，我们引入了一个通用框架，用于无偏地第一性原理构建对称完整的张量自旋哈密顿量，并在AMATIS中实现了其自动化。该框架直接从密度泛函理论构建哈密顿量，同时严格遵循量子自旋代数和晶体学对称性。应用于代表性的二维范德华磁体时，该框架再现了已确立的磁性相互作用，并揭示了超越常规自旋模型的隐藏物理，包括稳定亚稳态斯格明子的手性相互作用、重构磁性相图并建立稳定竞争性多Q相的高阶张量相互作用，以及涌现的p波交错磁电子结构。我们的结果表明，无偏张量哈密顿量构建为传统上手动选择自旋模型相互作用的做法提供了一种预测性替代方案，使得非常规磁性相的第一性原理发现成为可能。
英文摘要
Magnetic ground states are commonly predicted using spin Hamiltonians whose interaction terms are selected a priori, potentially overlooking the microscopic interactions that govern complex magnetic order. Here, we introduce a general framework for the unbiased first-principles construction of symmetry-complete tensorial spin Hamiltonians and its automated implementation in AMATIS. The framework constructs the Hamiltonian directly from density-functional theory while rigorously enforcing quantum spin algebra and crystallographic symmetry. Applied to representative two-dimensional van der Waals magnets, the framework reproduces established magnetic interactions and uncovers hidden physics beyond conventional spin models, including chiral interactions that stabilize metastable skyrmions, higher-rank tensorial interactions that reconstruct the magnetic phase diagram and establish stabilizing competing multi-Q phases, and an emergent p-wave altermagnetic electronic structure. Our results demonstrate that unbiased tensorial Hamiltonian construction provides a predictive alternative to the conventional practice of manually selecting spin-model interactions, enabling first-principles discovery of unconventional magnetic phases.
Comments16 pages, 4 figures, supplementary information will be released in publication
