Origins of anisotropic transport in electrically-switchable antiferromagnet $\mathrm{F}{\mathrm{e}}_1/3Nb{\mathrm{S}}_2$

Abstract

Recent experiments on the antiferromagnetic intercalated transition metal dichalcogenide $\mathrm{F}{\mathrm{e}}_{1/3}\mathrm{Nb}{\mathrm{S}}_2$ have demonstrated reversible resistivity switching by application of orthogonal current pulses below its magnetic ordering temperature, making $\mathrm{F}{\mathrm{e}}_{1/3}\mathrm{Nb}{\mathrm{S}}_2$ promising for spintronics applications. Here, we perform density functional theory calculations with Hubbard U corrections of the magnetic order, electronic structure, and transport properties of crystalline $\mathrm{F}{\mathrm{e}}_{1/3}\mathrm{Nb}{\mathrm{S}}_2$, clarifying the origin of the different resistance states. The two experimentally proposed antiferromagnetic ground states, corresponding to in-plane stripe and zigzag ordering, are computed to be nearly degenerate. In-plane cross sections of the calculated Fermi surfaces are anisotropic for both magnetic orderings, with the degree of anisotropy sensitive to the Hubbard U value. The in-plane resistance, computed within the Kubo linear response formalism using a constant relaxation time approximation, is also anisotropic, supporting a hypothesis that the current-induced resistance changes are due to a repopulating of AFM domains. Our calculations indicate that the transport anisotropy of $\mathrm{F}{\mathrm{e}}_{1/3}\mathrm{Nb}{\mathrm{S}}_2$ in the zigzag phase is reduced relative to stripe, consistent with the relative magnitudes of resistivity changes in experiment. Finally, our calculations reveal the likely directionality of the current-domain response, specifically, which domains are energetically stabilized for a given current direction.

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Cited by in corpus (5)

• Composition dependence of bulk properties in the Co-intercalated transition-metal dichalcogenide Co${}_{1/3}$TaS${}_2$
• Magnetic interactions in intercalated transition metal dichalcogenides: a study based on ab initio model construction
• Surface critical behavior of the three-dimensional O(3) model
• Magnetism in $M_{1/3}$NbS${}_2$ ($M$ = Fe, V, Mn): insight into intercalated transition-metal dichalcogenides using $\mu$SR
• Stoichiometry-Controlled Structural Order and Tunable Antiferromagnetism in ${\mathrm{Fe}}_x\mathrm{NbS}{\mathrm{e}}_2$ ($0.05\le x\le 0.38$)