论文标题
基于簇 - 多极理论的磁性结构的从头开始预测的基准
Benchmark for Ab Initio Prediction of Magnetic Structures based on Cluster-Multipole Theory
论文作者
论文摘要
用于磁性结构的簇多极（CMP）扩展提供了一种系统，以系统地生成候选磁性结构，包括适合给定材料的晶体对称性的非连接磁性构型。与在石膏上收集的实验数据的比较表明，自然界中最稳定的磁性构型仅是少数CMP的线性组合。此外，在旋转密度功能理论（SDFT）的框架中，对所有候选磁性结构进行了高通量计算。我们以$ 2935 $计算为CMP+SDFT的预测能力进行基准测试，这表明（i）CMP扩展会管理详尽的候选磁性结构列表，（ii）CMP+SDFT可以将可能的磁性配置范围缩小到少数计算的配置，以及（III）SDFT的磁性配置，并具有（III）的磁性磁性含量。 $ \ pm0.5 \，μ_\ text {b} $。对于子集，通过$ 1545 $ CMP+CMP+SDFT+U计算的$ 1545 $ u $的现场库仑排斥$ U $的影响，发现预测能力没有进一步的改进。
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 CMP+SDFT with $2935$ calculations, which show that (i) the CMP expansion administers an exhaustive list of candidate magnetic structures, (ii) CMP+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 $\pm0.5\,μ_\text{B}$. For a subset the impact of on-site Coulomb repulsion $U$ is investigated by means of $1545$ CMP+SDFT+U calculations revealing no further improvement on the predictive power.
