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Origins of anisotropic transport in the electrically switchable antiferromagnetFe1/3NbS2
Physical Review B ( IF 3.7 ) Pub Date : 2021-06-22 , DOI: 10.1103/physrevb.103.214439
Sophie F. Weber , Jeffrey B. Neaton

Recent experiments on the antiferromagnetic intercalated transition metal dichalcogenide Fe1/3NbS2 have demonstrated reversible resistivity switching by application of orthogonal current pulses below its magnetic ordering temperature, making Fe1/3NbS2 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 Fe1/3NbS2, 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 antiferromagnetic domains. Our calculations indicate that the transport anisotropy of Fe1/3NbS2 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.

中文翻译:

电可切换反铁磁体Fe1/3NbS2中各向异性输运的起源

反铁磁插层过渡金属二硫属化物的最新实验 1/3硫化铌2 通过施加低于其磁有序温度的正交电流脉冲,已经证明了可逆电阻率转换,使得 1/3硫化铌2自旋电子学应用前景广阔。在这里,我们使用 Hubbard 进行密度泛函理论计算 晶体的磁序、电子结构和传输特性的校正 1/3硫化铌2,阐明了不同电阻状态的起源。两个实验提出的反铁磁基态,对应于面内条纹和锯齿形排序,被计算为几乎退化。计算出的费米面的平面截面对于两种磁序都是各向异性的,各向异性的程度对哈伯德敏感价值。在 Kubo 线性响应形式中使用恒定弛豫时间近似计算的面内电阻也是各向异性的,支持电流引起的电阻变化是由于反铁磁域的重新填充的假设。我们的计算表明,输运各向异性1/3硫化铌2锯齿相中的 相对于条纹减少,与实验中电阻率变化的相对幅度一致。最后,我们的计算揭示了电流域响应的可能方向性,特别是对于给定的电流方向,哪些域在能量上是稳定的。
更新日期:2021-06-22
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