Benchmark for 
<i>Ab Initio</i>
 Prediction of Magnetic Structures Based on Cluster-Multipole Theory

M.-T. Huebsch, T. Nomoto, M.-T. Suzuki, R. Arita

doi:10.48550/arxiv.2008.13669

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 $\pm0.5\,��_\text{B}$. 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.

16 pages, 7 figures

Benchmark for <i>Ab Initio</i> Prediction of Magnetic Structures Based on Cluster-Multipole Theory

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