论文标题

Spin-Split共线抗铁磁铁:一项大规模的AB-Initio研究

Spin-split collinear antiferromagnets: a large-scale ab-initio study

论文作者

Guo, Yaqian, Liu, Hui, Janson, Oleg, Fulga, Ion Cosma, Brink, Jeroen van den, Facio, Jorge I.

论文摘要

最近发现,根据它们的对称性,共线抗铁磁体实际上也可以破坏动量空间中的自旋变性,即使没有自旋轨道耦合。这些系统最近被称为Altermagnets,这是由主要由晶体和磁性结构设置的自旋摩托明纹理出现的信号,相对论效应发挥了次要作用。在这里,我们考虑所有共线$ q $ = 0抗铁磁化合物在Magndata数据库中,允许旋转频段。基于实验报告的晶体和磁结构的密度功能计算,我们研究了60多种化合物,并引入了平均动量空间旋转分裂的数值测量。我们强调了一些特别感兴趣的化合物,要么是由于相对较大的自旋分裂,例如COF $ _2 $和FESO $ _4 $ F,要么是由于它们的低能电子结构。后者包括Life $ _2 $ f $ _6 $,它在Fermi Energy旁边举办了几乎平坦的自旋切割乐队,以及Ruo $ _2 $,CRNB $ _4 $ _4 $ S $ _8 $和CRSB,是旋转式抗Fiferferromagnetic Metals。

It was recently discovered that, depending on their symmetries, collinear antiferromagnets can actually break the spin degeneracy in momentum space, even in the absence of spin-orbit coupling. Such systems, recently dubbed altermagnets, are signalled by the emergence of a spin-momentum texture set mainly by the crystal and magnetic structure, relativistic effects playing a secondary role. Here we consider all collinear $q$=0 antiferromagnetic compounds in the MAGNDATA database allowing for spin-split bands. Based on density-functional calculations for the experimentally reported crystal and magnetic structures, we study more than sixty compounds and introduce numerical measures for the average momentum-space spin splitting. We highlight some compounds that are of particular interest, either due to a relatively large spin splitting, such as CoF$_2$ and FeSO$_4$F, or because of their low-energy electronic structure. The latter include LiFe$_2$F$_6$, which hosts nearly flat spin-split bands next to the Fermi energy, as well as RuO$_2$, CrNb$_4$S$_8$, and CrSb, which are spin-split antiferromagnetic metals.

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