基于从头算哈伯德修正的对称性引导二维交替磁体计算筛选
Symmetry-Guided Computational Screening of Two-Dimensional Altermagnets with ab initio Hubbard Corrections
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中文总结 AI 辅助
本研究通过对称性引导结合含哈伯德修正的第一性原理计算，在MC2D数据库2710种二维材料中筛选出24种稳定交替磁体，包括20种新候选，为二维交替磁体研究提供了候选库与可重复的高通量计算框架。
中文摘要 AI 辅助
交替磁体结合了补偿型反铁磁序与动量依赖的自旋劈裂，为无宏观磁化或杂散磁场的自旋电子学应用提供了极具前景的平台。尽管已在三维（3D）材料中识别出大量交替磁体，但二维（2D）交替磁体仍相对有限。本研究在Materials Cloud二维晶体（MC2D）数据库的2710种材料中开展了交替磁性的高通量计算搜索。我们的方法将基于对称性的筛选与包含自洽哈伯德-$U$修正的第一性原理密度泛函理论计算相结合，以可靠捕获磁性基态。通过系统探索磁性构型及其能量稳定性，我们识别出42种在至少一个$U$值下表现出交替磁性基态的材料，其中24种在从第一性原理确定哈伯德-$U$参数后仍保持稳定——包括4种先前文献报道的材料和20种新预测的候选材料。这些材料涵盖了有前景的单层材料，如金属Fe₂Si₂SbO₉和绝缘体CoBrO，其自旋劈裂分别约为294 meV和330 meV。我们的结果显著扩大了具有良好剥离能量学的潜在二维交替磁体候选库，并为实验工作提供了宝贵指导。此外，本研究建立了用于可重复发现和表征交替磁性材料的高通量计算框架。
英文摘要
Altermagnets combine compensated antiferromagnetic order with momentum-dependent spin splitting, offering a promising platform for spintronic applications without macroscopic magnetization or stray magnetic fields. Although a wide range of three-dimensional (3D) materials have been identified as altermagnets, two-dimensional (2D) altermagnets remain comparatively limited. In this work, we perform a high-throughput computational search for altermagnetism across 2710 materials in the Materials Cloud 2D Crystals (MC2D) database. Our approach combines symmetry-based screening with first-principles density functional theory calculations, including self-consistent Hubbard-$U$ corrections, to reliably capture magnetic ground states. Through a systematic exploration of magnetic configurations and their energetic stability, we identify 42 materials exhibiting altermagnetic ground states for at least one value of $U$, of which 24 remain robust upon determination of the Hubbard-$U$ parameters from first principles--including 4 materials previously reported in the literature and 20 newly predicted candidates. These comprise promising monolayers such as metallic Fe$_2$Si$_2$SbO$_9$, and insulating CoBrO, with spin splittings about 294 meV and 330 meV, respectively. Our results significantly expand the pool of potential 2D altermagnet candidates with favorable exfoliation energetics and provide valuable guidance for experimental efforts. In addition, this work establishes a high-throughput computational framework for reproducible discovery and characterization of altermagnetic materials.
