<i>Ab initio</i> prediction of noncollinear, uniform magnetic structures

The grand challenge in first-principles calculation for magnetic materials is whether we can predict the experimental magnetic structure for a given material. In particular, for noncollinear magnets there is a tremendous amount of possible magnetic configurations that ought to be considered. It is also known that ab initio calculations in the framework of spin-density functional theory (SDFT ) have many local minima. We present an efficient scheme [1] to circumvent these issues by a combination of the cluster multipole (CMP) theory to create an appropriate list of candidate magnetic configurations and SDFT. CMP+SDFT was proven to be reliable in predicting uniform magnetic structures in a high-throughput calculation including 2935 calculations and the effects of strong correlations on the prediction of magnetic structures is investigated by additional 1545 SDFT+U calculations.

[1] M.-T. Huebsch, T. Nomoto, M.-T. Suzuki, and R. Arita, Benchmark for ab initio prediction of magnetic structures based on cluster multipole theory (2020), arXiv:2008.13669 [cond-mat.mtrl-sci].