当前位置:
X-MOL 学术
›
Phys. Rev. X
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Benchmark forAb InitioPrediction of Magnetic Structures Based on Cluster-Multipole Theory
Physical Review X ( IF 11.6 ) Pub Date : 2021-02-16 , DOI: 10.1103/physrevx.11.011031 M.-T. Huebsch , T. Nomoto , M.-T. Suzuki , R. Arita
Physical Review X ( IF 11.6 ) Pub Date : 2021-02-16 , DOI: 10.1103/physrevx.11.011031 M.-T. Huebsch , T. Nomoto , M.-T. Suzuki , R. Arita
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 with 2935 calculations, which show that (i) the CMP expansion administers an exhaustive list of candidate magnetic structures, (ii) 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 . For a subset the impact of on-site Coulomb repulsion is investigated by means of 1545 calculations revealing no further improvement on the predictive power.
中文翻译:
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 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) 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 。对于子集,现场库仑排斥的影响 通过1545调查 计算表明预测能力没有进一步提高。
更新日期:2021-02-16
中文翻译:
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 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) 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 。对于子集,现场库仑排斥的影响 通过1545调查 计算表明预测能力没有进一步提高。