First Principles Studies of Fe-intercalated $\mathrm{NbS_2}$*

Recent experiments on $\mathrm{Fe_{1/3}NbS_2}$, a bulk antiferromagnet (AFM) with a N{e}el temperature of 42K, have shown that an applied current can reversibly switch the magnetic order, which is read out in the resistivity*. The resistivity changes are thought to be caused by a redistribution of magnetic domains**. To shed light on these findings, we examine the magnetic properties and transport of $\mathrm{Fe_{1/3}NbS_2}$ using density functional theory calculations. We find two near-degenerate magnetic states corresponding to an in-plane stripe and zigzag ordering, in agreement with neutron measurements. We show that the in-plane conductivity for both magnetic orders is anisotropic, consistent with domain repopulation being the basis for the electrical switching. However, the anisotropy with zigzag AFM order is reduced with respect to that of stripe order due to the strong nearest-neighbor exchange.
* Nair et al., \emph{Nature Materials} {\bf19}, 153-157(2020)\newline
**Little et al., \emph{Nature Materials} {\bf19}, 1062-1067(2020)