MnBi$_2$Se$_4$、MnSb$_2$Se$_4$和MnSb$_2$Te$_4$自由站立单层的磁性方向性应变调控
Directional strain control of magnetism in MnBi$_2$Se$_4$, MnSb$_2$Se$_4$, and MnSb$_2$Te$_4$ freestanding monolayers
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中文总结 AI 辅助
本研究通过第一性原理计算，揭示了MnBi$_2$Se$_4$、MnSb$_2$Se$_4$和MnSb$_2$Te$_4$单层在二维应变空间中的磁性调控规律，发现磁基态和各向异性呈方向性依赖，为自旋电子学应用提供指导。
中文摘要 AI 辅助
MnBi$_2$Se$_4$、MnSb$_2$Se$_4$和MnSb$_2$Te$_4$是层状磁性量子材料，在自旋电子学和拓扑电子应用中备受关注，其中原子尺度的磁序控制至关重要。这些材料对应变特别敏感。我们利用第一性原理计算，在单层极限下研究了它们与应变相关的磁性，覆盖了由两个面内应变分量独立变化所张成的完整二维应变空间。我们的结果表明，Mn投影的局域磁矩主要依赖于体积应变，而磁基态、交换相互作用、磁晶各向异性和有序温度则表现出显著的方向性和成分依赖性响应。我们还观察到应变诱导的相竞争，其中MnBi$_2$Se$_4$和MnSb$_2$Se$_4$单层展现出更多样化的竞争磁态，而MnSb$_2$Te$_4$单层在应变空间的更大范围内保持铁磁性。MnSb$_2$Te$_4$还表现出显著更大的面外磁晶各向异性，但其对应变的依赖性弱于Se基材料。计算得到的磁有序温度图进一步突显了二维应变在调节这些材料热磁稳定性中的作用。这些结果确立了这类Mn基硫族化物单层家族中的磁弹性趋势。
英文摘要
MnBi$_2$Se$_4$, MnSb$_2$Se$_4$, and MnSb$_2$Te$4$ are layered magnetic quantum materials of interest for spintronic and topological electronic applications, where control of magnetic order at the atomic scale is essential. These materials are particularly sensitive to strain. We investigate their strain-dependent magnetism in the monolayer limit using first-principles calculations across the full two-dimensional strain space spanned by independent variations of the two in-plane strain components. Our results show that the Mn-projected local moments depend primarily on the volumetric strain, whereas the magnetic ground state, exchange interactions, magnetocrystalline anisotropy, and ordering temperature show pronounced directional and composition-dependent responses. We also observe strain-induced competition between the phases, with MnBi$_2$Se$_4$, and MnSb$_2$Se$_4$ monolayers exhibiting a more diverse range of competing magnetic states, while MnSb$_2$Te$_4$ monolayer remains ferromagnetic over a larger portion of strain space. MnSb$_2$Te$_4$ also exhibits a substantially larger out-of-plane magnetocrystalline anisotropy, while showing a weaker dependence on strain than the Se-based materials. The calculated magnetic ordering temperature maps further highlight the role of two-dimensional strain to tune thermal magnetic stability in these materials. These results establish magnetoelastic trends across this family of Mn-based chalcogenide monolayers.
发表机构
- Oak Ridge National Laboratory（橡树岭国家实验室）
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