The cluster-multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given material. A comparison with the experimental data collected on MAGNDATA shows that the most stable magnetic configurations in nature are linear combinations of only few CMPs. Furthermore, a high-throughput calculation for all candidate magnetic structures is performed in the framework of spin-density functional theory (SDFT). We benchmark the predictive power of $\mathrm{CMP}+\mathrm{SDFT}$ with 2935 calculations, which show that (i) the CMP expansion administers an exhaustive list of candidate magnetic structures, (ii) $\mathrm{CMP}+\mathrm{SDFT}$ can narrow down the possible magnetic configurations to a handful of computed configurations, and (iii) SDFT reproduces the experimental magnetic configurations with an accuracy of $\pm 0.5{\mu }_B$. For a subset the impact of on-site Coulomb repulsion $U$ is investigated by means of 1545 $\mathrm{CMP}+\mathrm{SDFT}+U$ calculations revealing no further improvement on the predictive power.

中文翻译：

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簇-多极理论的磁性结构Ab从头预测基准

磁性结构的簇多极（CMP）扩展提供了一种系统地生成候选磁性结构的方案，该结构特别包括适合于给定材料的晶体对称性的非共线磁性配置。与在MAGNDATA上收集的实验数据的比较表明，自然界中最稳定的磁配置是仅少量CMP的线性组合。此外，在自旋密度泛函理论（SDFT）的框架内对所有候选磁性结构进行了高通量计算。我们将基准的预测能力作为基准$\mathrm{CMP}+\mathrm{SDFT}$ 进行2935次计算，结果显示（i）CMP扩展管理了候选磁性结构的详尽列表，（ii） $\mathrm{CMP}+\mathrm{SDFT}$ 可以将可能的磁性构型缩小到少数计算构型，并且（iii）SDFT可以以 $\pm 0.5{\mu }_{乙}$。对于子集，现场库仑排斥的影响$ü$ 通过1545调查 $\mathrm{CMP}+\mathrm{SDFT}+ü$ 计算表明预测能力没有进一步提高。