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

ORAL

Abstract

Layered transition metal dichalcogenides (TMDs) can allow for the intercalation of magnetic ions, resulting in novel magnetic and electronic properties which can be tuned by altering intercalant species and concentration. Recent experiments on $\mathrm{Fe_{1/3}NbS_2}$, a bulk antiferromagnet 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*. It is hypothesized that the magnetoelectric response to the current is due to a redistribution of magnetic domains**. To shed light on these findings, we examine the ground state structure and magnetic properties of $\mathrm{Fe_{1/3}NbS_2}$ using density functional theory calculations. We compute energetics of different experimentally proposed magnetic orderings, and the corresponding band structures and Fermi surfaces. Implications of our calculations for the reported switching behavior and resistivity response are discussed.\newline
* Nair et al., arXiv:1907.11698 (2019)\newline
**Little et al., arXiv:1908.00657 (2019)

*This work is supported by the Department of Energy through the EFRC for Novel Pathways to Quantum Coherence in Materials. Computational resources provided by NERSC.

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Presenters

  • Sophie Weber

    • University of California, Berkeley

Authors

  • Sophie Weber

    • University of California, Berkeley

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, UC Berkeley
    • Kavli Energy Nanoscience Institute at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • University of California, Berkeley; Molecular Foundry, Lawrence Berkeley National Laboratory; Kavli Energy Nanosciences Institute at Berkeley
    • University of California, Berkeley
    • Lawrence Berkeley National Lab