In recent years, intrinsic 2D magnetism has aroused great interest because of its potential application in spintronic devices. However, low Curie temperature (T_c) and magnetic anisotropy energy (MAE) limit its application prospects. Here, using first‐principles calculations based on density‐functional theory, a series of stable MnXSe₄ (X=As, Sb) single‐layer is predicted. The MAE of single‐layer MnAsSe₄ and MnSbSe₄ is 648.76 and 808.95 $\mu$eV per Mn atom, respectively. Monte Carlo simulations suggest the T_c of single‐layer MnAsSe₄ and MnSbSe₄ is 174 and 250 K, respectively. The energy band calculation with hybrid Heyd–Scuseria–Ernzerhof (HSE06) function indicates the MnXSe₄ (X = As, Sb) is ferromagnetic half‐metallic. Also, it has 100% spin‐polarization ratio at the Fermi level. For MnAsSe₄ and MnSbSe₄, the spin‐gaps are 1.59 and 1.48 eV, respectively. These excellent magnetic properties render MnXSe₄ (X = As, Sb) as promising candidate materials for 2D spintronic applications.

中文翻译：

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二维MnXSe4（X = As，Sb）中的大磁各向异性能和稳健的半金属铁磁性

近年来，固有的2D磁性因其在自旋电子设备中的潜在应用而引起了人们的极大兴趣。但是，居里温度（T _c）和磁各向异性能量（MAE）较低，限制了其应用前景。在这里，使用基于密度泛函理论的第一性原理计算，可以预测出一系列稳定的MnXSe ₄（X = As，Sb）单层。单层MnAsSe ₄和MnSbSe ₄的MAE为648.76和80​​8.95$\mu$eV / Mn原子。蒙特卡洛模拟表明，单层MnAsSe ₄和MnSbSe ₄的T _c分别为174和250K。用Heyd-Scuseria-Ernzerhof混合函数（HSE06）进行的能带计算表明，MnXSe ₄（X = As，Sb）是铁磁半金属。而且，它在费米能级具有100％的自旋极化率。对于MnAsSe ₄和MnSbSe ₄，自旋间隙分别为1.59和1.48 eV。这些出色的磁性使MnXSe ₄（X = As，Sb）成为2D自旋电子学应用的有前途的候选材料。