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arXiv 2401.05992cond-mat.mtrl-sci
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高通量计算筛选得到的二维交错磁体:对称性要求、手性磁振子与自旋轨道效应

Two-dimensional altermagnets from high throughput computational screening: symmetry requirements, chiral magnons and spin-orbit effects

Joachim Sødequist, Thomas Olsen

AI总结:

本研究基于 C2DB 高通量筛选二维交错磁体,明确对称性条件并验证候选材料,重点分析 RuF$_4$ 的电子结构、非简并磁振子及自旋轨道效应。

摘要:

我们基于 Computational 2D Materials Database(C2DB,计算二维材料数据库),对二维(2D)材料中的交错磁性开展了高通量计算搜索。我们首先表明,与体相材料相比,二维交错磁性的对称性要求略为严格;应用这些要求后,在 C2DB 中总共得到 7 种交错磁体。这些单层中的共线基态通过采用广义 Bloch 定理的自旋螺旋计算得到验证。我们重点研究属于 $P2_1'/c'$ 磁空间群的四种 $d$ 波交错磁材料——RuF$_4$、VF$_4$、AgF$_2$ 和 OsF$_4$。其中前三种作为范德华键合体相材料已在实验上为人所知,并很可能可从其体相母体化合物剥离。我们以 RuF$_4$ 为例,对电子结构和 $k$ 空间中的非相对论自旋劈裂进行了详细分析。RuF$_4$ 的磁振子谱由磁力定理计算得出;结果表明,在反铁磁体中强制磁振子能带简并的对称性在交错磁体中并不存在,从而产生了所得的非简并磁振子谱。随后我们纳入自旋轨道效应,并表明这些效应将主导 RuF$_4$ 中磁振子的劈裂。最后,我们给出 FeBr$_3$ 的 2H 相中 $i$ 波交错磁性的一个实例。

英文摘要:

We present a high throughput computational search for altermagnetism in two-dimensional (2D) materials based on the Computational 2D Materials Database (C2DB). We start by showing that the symmetry requirements for altermagnetism in 2D are somewhat more strict compared to bulk materials and applying these yields a total of 7 altermagnets in the C2DB. The collinear ground state in these monolayers are verified by spin spiral calculations using the generalized Bloch theorem. We focus on four $d$-wave altermagnetic materials belonging to the $P2_1'/c'$ magnetic space group - RuF$_4$, VF$_4$, AgF$_2$ and OsF$_4$. The first three of these are known experimentally as van der Waals bonded bulk materials and are likely to be exfoliable from their bulk parent compounds. We perform a detailed analysis of the electronic structure and non-relativistic spin splitting in $k$-space exemplified by RuF$_4$. The magnon spectrum of RuF$_4$ is calculated from the magnetic force theorem and it is shown that the symmetries that enforce degenerate magnon bands in anti-ferromagnets are absent in altermagnets and give rise to the obtained non-degenerate magnon spectrum. We then include spin-orbit effects and show that these will dominate the splitting ofmagnons in RuF$_4$. Finally, we provide an example of $i$-wave altermagnetism in the 2H phase of FeBr$_3$.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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