论文标题
2D MNXSE $ _4 $（x = as，sb）中的大型磁各向异性能量和稳健的半金属铁磁
Large magnetic anisotropy energy and robust half-metallic ferromagnetism in 2D MnXSe$_4$ (X = As, Sb)
论文作者
论文摘要
近年来，固有的二维（2D）磁性引起了极大的兴趣，因为它在Spintronic设备中的潜在应用。但是，低居里温度（\ emph {t} $ _ c $）和磁各向异性能量（MAE）限制了其应用前景。在这里，使用基于密度功能理论（DFT）的第一原理计算，我们预测了一系列稳定的MNXSE $ _4 $（x = as，sb）单层。单层MNASSE $ _4 $和MNSBSE $ _4 $的Mae分别为648.76和808.95 $ $ $ $ EV每千万原子。 Monte Carlo（MC）仿真建议单层MNASSE $ _4 $和MNSBSE $ _4 $的\ Emph {T} $ _ C $分别为174和250 K。使用混合Heyd-Scuseria-Ernzerhof（HSE06）功能的能量带计算表明MNXSE $ _4 $（x = as，sb）是铁磁性（FM）半金属。它在费米水平上也具有100 \％自旋偏振率。对于MNASSE $ _4 $和MNSBSE $ _4 $，旋转间隙分别为1.59和1.48 eV。这些出色的磁性特性使MNXSE $ _4 $（x = as，sb）有希望的候选材料用于2D Spintronic应用。
In recent years, intrinsic two-dimensional (2D) magnetism aroused great interest because of its potential application in spintronic devices. However, low Curie temperature (\emph{T}$_c$) and magnetic anisotropy energy (MAE) limit its application prospects. Here, using first-principles calculations based on density-functional theory (DFT), we predicted a series of stable MnXSe$_4$ (X=As, Sb) single-layer. The MAE of single-layer MnAsSe$_4$ and MnSbSe$_4$ was 648.76 and 808.95 $μ$eV per Mn atom, respectively. Monte Carlo (MC) simulations suggested the \emph{T}$_c$ of single-layer MnAsSe$_4$ and MnSbSe$_4$ was 174 and 250 K, respectively. The energy band calculation with hybrid Heyd-Scuseria-Ernzerhof (HSE06) function indicated the MnXSe$_4$ (X = As, Sb) were ferromagnetic (FM) half-metallic. Also it had 100\% spin-polarization ratio at the Fermi level. For MnAsSe$_4$ and MnSbSe$_4$, the spin-gap were 1.59 and 1.48 eV, respectively. These excellent magnetic properties render MnXSe$_4$ (X = As, Sb) promising candidate materials for 2D spintronic applications.
