发表机构
National University of Singapore; National University of Singapore (Chongqing) Research Institute; Nanyang Technological University; Nanjing University; Central South University（新加坡国立大学; 新加坡国立大学（重庆）研究院; 南洋理工大学; 南京大学; 中南大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
通过第一性原理计算与实验，证明Cr掺杂能在保持Mn3Sn反铁磁序的同时增强其反常霍尔电导率，并抑制低温螺旋/自旋玻璃相，为提升反铁磁自旋电子器件性能提供有效策略。
AI 中文摘要
非共线反铁磁体Mn3Sn展现出超快自旋动力学和可忽略的杂散场，使其成为快速、节能自旋电子器件的有前景候选材料。然而，与铁磁体相比，其相对较小的霍尔响应限制了其实际应用。在此，我们通过第一性原理计算和实验证明，Cr掺杂是一种在不破坏反铁磁序的情况下增强Mn3Sn反常霍尔输运的有前景策略。我们的第一性原理计算揭示了一个有效的Cr掺杂窗口，该窗口可增强反常霍尔电导率，同时基本保持宿主共面反三角反铁磁序。Berry曲率和Wannier哈密顿量分析进一步表明，Cr替代通过能量排列、局域带间间隙及相关能带的Mn衍生轨道权重的协同变化，放大了预先存在的Berry曲率热点。实验上，我们发现Cr掺杂不仅支持我们的计算预测（反常霍尔电导率的增强），而且抑制了低温下向螺旋或自旋玻璃相的转变。这些发现表明，Cr掺杂是稳定反铁磁序同时改善Mn3Sn在宽温度范围内反常霍尔输运特性的有效策略。
英文摘要
The non-collinear antiferromagnet (AFM), Mn3Sn, exhibits ultrafast spin dynamics and negligible stray fields, making it a promising candidate for fast and energy-efficient spintronic devices. However, its practical applications remain limited by the relatively small Hall response compared with ferromagnets. Here, we demonstrate through both first-principles calculations and experiments that Cr-doping is a promising strategy to enhance the anomalous Hall transport in Mn3Sn without breaking the antiferromagnetic order. Our first-principles calculations reveal an effective Cr-doping window that enhances the anomalous Hall conductivity while largely preserving the host coplanar inverse triangular AFM order. Berry curvature and Wannier Hamiltonian analyses further reveal that Cr substitution amplifies the pre-existing Berry curvature hotspots through coordinated changes in the energy alignment, local interband gap, and Mn-derived orbital weight of the relevant bands. Experimentally, we have found that Cr doping not only supports our computational predictions (enhancement of the anomalous Hall conductivity), but also suppresses the transition to helical or spin-glass phases at low temperatures. These findings demonstrate that Cr-doping is an effective strategy for stabilizing the AFM order while simultaneously improving the anomalous Hall transport properties over a wide temperature range in Mn3Sn.
Comments26 pages, 5 figures (Accepted by PRB)
