A benchmark of predicting magnetic structures using a combination of the cluster multipole expansion and LSDA*

The cluster multipole (CMP) expansion for magnetic structures [1] 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 [2] shows that the most stable magnetic configurations in nature are a linear combination of only few CMPs. Furthermore, a high-throughput generalized local spin-density approximation (LSDA) calculation, in which each candidate magnetic structure was considered as an initial guess, was performed using VASP [3]. We benchmark the predictive power of CMP+LSDA by testing whether CMP administers an appropriate list of candidate magnetic structures and LSDA reproduces the experimental magnetic configurations.

[1] M.-T. Suzuki et al., Phys. Rev. B 99, 174407 (2019).
[2] S. V. Gallego et al., J. Appl. Cryst. 49, 1941–1956 (2016).
[3] D. Hobbs, G. Kresse and J. Hafner, Phys. Rev. B. 62, 11 556 (2000); G. Kresse and J. Hafner, Phys. Rev. B 47 , 558 (1993); ibid. 49 , 14 251 (1994).