晶体对称性预测非常规磁性
Crystal symmetry predicts unconventional magnetism
浏览论文内容
中文总结 AI 辅助
本文证明晶体对称性可在未知磁基态时预测非常规补偿磁体，通过自旋空间群分类生成候选磁序，实验基准中68%优先材料为非常规，并在VGe3中实现无自旋轨道耦合的混合波自旋极化。
中文摘要 AI 辅助
非常规补偿磁体兼具零净磁化强度与动量依赖的自旋极化，但识别它们通常需要了解其磁有序。在此我们证明，在磁基态已知之前，晶体对称性即可约束非常规磁特性。从非磁性晶体结构和指定磁亚晶格出发，我们生成对称兼容的补偿磁序，并利用自旋空间群对称性对其自旋织构进行分类。我们识别出那些生成候选磁序全部为非常规的材料，无论是在定义的搜索空间内，还是在限制磁胞尺寸之后。在实验基准中，优先材料的68%为非常规，而其余材料中这一比例为9%。筛选Materials Project数据库产生了数千个有前景的非常规补偿磁体候选材料。对VGe3和四方Fe2SiO4的第一性原理计算将这些对称性预测与竞争磁序的能量学和自旋织构联系起来。在VGe3中，一个非共面候选磁序允许在没有自旋轨道耦合的情况下沿固定轴产生混合波自旋极化，结合了在动量反转下为奇和偶的分量。该框架使得无需首先确定磁基态即可进行晶体学引导的非常规补偿磁体搜索。
英文摘要
Unconventional compensated magnets combine zero net magnetization with momentum-dependent spin polarization, but identifying them usually requires knowledge of their magnetic order. Here we show that crystal symmetry can constrain unconventional magnetic character before the magnetic ground state is known. Starting from a non-magnetic crystal structure and a specified magnetic sublattice, we generate symmetry-compatible compensated orders and classify their spin textures using spin-space-group symmetry. We identify materials whose generated candidates are all unconventional, either across a defined search space or after restricting the magnetic-cell size. Within the experimental benchmark, 68% of the prioritized materials are unconventional, compared with 9% of the remaining materials. Screening the Materials Project yields thousands of promising candidates for unconventional compensated magnetism. First-principles calculations for $\mathrm{VGe_3}$ and tetragonal $\mathrm{Fe_2SiO_4}$ connect these symmetry predictions to the energetics and spin textures of competing magnetic orders. In $\mathrm{VGe_3}$, a noncoplanar candidate permits mixed-wave spin polarization along a fixed axis without spin-orbit coupling, combining components that are odd and even under momentum reversal. This framework enables crystallography-guided searches for unconventional compensated magnets without first determining their magnetic ground states.
发表机构
- Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所，北京凝聚态物理国家实验室）
- University of Chinese Academy of Sciences（中国科学院大学）
- Condensed Matter Physics Data Center, Chinese Academy of Sciences（中国科学院凝聚态物理数据中心）
机构由 AI 辅助整理，请以论文原文为准。
