We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their elevated Néel temperatures. We conduct systematic investigations of both stable and metastable magnetic configurations of these materials. Our findings reveal that 34 of these compounds exhibit antiferromagnetic structures with zero propagation vectors and magnetic symmetries identical to conventional ferromagnets, rendering them potentially invaluable for spintronics applications. By cross-referencing our predictions with the existing MAGNDATA database and published literature, we verify the reliability of our findings for 26 out of 28 compounds with partially or fully elucidated magnetic structures in the experiments. These results not only affirm the reliability of our scheme but also point to its potential for broader applicability in the ongoing quest for the discovery of new functional magnets.13
High-Throughput Discovery of Semimetallic Borophenes with Diverse Dirac States Via Transferable Tight-Binding Approach
School of Physics and Optoelectronics, Xiangtan University（湘潭大学物理与光电工程学院）；Hunan Provincial Key Laboratory of Computational Condensed Matter Physics and Quantum Materials Engineering（湖南省计算凝聚态物理与量子材料工程重点实验室）
Medium-Throughput Evaluation of Quantum Geometry-Driven Topological Transports in Altermagnets
Institute of Materials Science, Technical University of Darmstadt（达姆施塔特工业大学材料研究所）；Physics Department and CSMB, Humboldt-Universität zu Berlin（柏林洪堡大学物理系和CSMB）；School of Materials Science and Engineering, Jilin University（吉林大学材料科学与工程学院）；Suzhou Laboratory（苏州实验室）
High-throughput screening of Half-antiperovskites with a stacked kagome lattice
半反钙钛矿（HAP）是一类由堆叠的可果美晶格组成的材料，因此具有奇异的磁性和电子态。我们进行高通量计算的基础上的密度泛函理论（DFT）和原子自旋动力学（ASD）模拟预测稳定的磁性HAPs M $_3$ X $_2$ Z $_2$（M = Cr，Mn，Fe，Co和Ni; X是从Li到Bi的元素之一，除了稀有气体和4 $f$稀土金属; Z = S，Se和Te），与结晶和机械稳定性评估。此外，磁基态是通过利用DFT计算结合ASD模拟得到的。原子力显微镜kagome晶格中存在的自旋阻挫表现为面内FM和AFM耦合的竞争行为。对于总数为930 HAP组合物考虑，我们已经发现了23个化合物，稳定在非共线反铁磁（AFM）状态和11个化合物，具有铁磁（FM）秩序。
Magnetic Structural Unit with Convex Geometry: a Building Block Hosting an Exchange-striction-driven Magnetoelectric Coupling
我们进行了实验和理论相结合的磁场（$B$）诱导的反铁磁材料Pb（TiO）Cu $_4$（PO $_4$）$_4$，其结构的特点是由一个交错排列的Cu $_4$ O $_{12}$磁性单元的凸几何形状称为正方形冲天形的演变的磁性和铁电性能的研究。我们的实验表明，$B$诱导的相变从先前报道的低$B$线性磁电相到新的高$B$磁电相，伴随着电极化的强度的90 $^\circ$翻转和巨大的磁介电效应.此外，我们观察到一个$B$诱导的符号反转的铁电极化在高$B$相。我们的模型和第一性原理计算表明，所观察到的复杂的磁电行为很好地解释在每个铜$_4$ O $_{12}$单元中产生的$B$依赖电极化的强度的所谓的交换收缩机制。本研究表明，基于凸形磁结构单元的材料设计值得探索，以发展强磁电耦合。
Thermal Evolution of Skyrmions in Synthetic Ferrimagnets of Co/Gd Heterostructure for Topological Spintronic Applications
National Institute of Science Education and Research (NISER)（印度科学教育研究所）；Homi Bhabha National Institute (HBNI)（霍米·巴巴国立大学）；Indian Institute of Science Education and Research (IISER) Mohali（印度科学教育研究学院莫哈利分校）；Durham University（杜伦大学）
Data-Driven Discovery of Unconventional Antiferromagnets
KTH Royal Institute of Technology（皇家理工学院）；Chinese Academy of Sciences（中国科学院）；University of Nottingham Ningbo China（诺丁汉大学宁波分校）；University of Chinese Academy of Sciences（中国科学院大学）
Tunable chiral and nematic states in the triple-Q antiferromagnet Co$_{1/3}$TaS$_2$
National High Magnetic Field Laboratory, Los Alamos National Lab（国家高磁场实验室，洛斯阿拉莫斯国家实验室）；Materials Science and Technology Division, Oak Ridge National Laboratory（橡树岭国家实验室材料科学与技术部）；Department of Physics and Astronomy, Seoul National University（首尔大学物理与天文学系）；Department of Physics and Astronomy, University of Tennessee, Knoxville（田纳西大学诺克斯维尔分校物理与天文学系）；Shull Wollan Center—A Joint Institute for Neutron Sciences, Oak Ridge National Laboratory（橡树岭国家实验室舒尔-沃兰中子科学联合研究所）；Institute of Applied Physics, Seoul National University（首尔大学应用物理研究所）
Topological Electronic Structure Evolution with Symmetry Breaking Spin Reorientation in (Fe$_{1-x}$Co$_{x}$)Sn
由于拓扑结构、磁性和电子关联之间的相互作用，具有可果美晶格的拓扑材料引起了人们的广泛关注。（Fe $_{1-x}$ Co $_x$）Sn系统不仅具有可果美晶格，而且具有随温度和掺杂可调的对称破缺磁矩。在这项研究中，角分辨光电子能谱和第一性原理计算被用来研究拓扑电子结构和不同的磁矩从平面到轴向反铁磁相之间的相互作用。在狄拉克点的理论预测的间隙揭示在低温轴向阶段，但没有观察到跨温度依赖的磁相变的间隙开放。然而，拓扑表面带被观察到转移的能量作为表面磁矩减少或变得无序随着时间的推移在实验测量。移动的表面带可能会排除温度相关的散装间隙的确定，但突出了磁性和拓扑结构之间的复杂连接与表面/散装二分法，可以影响材料的性能和它们的询问。
