Large magnetic anisotropy energy and robust half-metallic ferromagnetism in 2D MnXSe4 (X = As, Sb)
Abstract
In recent years, intrinsic two-dimensional (2D) magnetism aroused great interest because of its potential application in spintronic devices. However, low Curie temperature (Tc) 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 MnXSe4 (X=As, Sb) single-layer. The MAE of single-layer MnAsSe4 and MnSbSe4 was 648.76 and 808.95 μeV per Mn atom, respectively. Monte Carlo (MC) simulations suggested the Tc of single-layer MnAsSe4 and MnSbSe4 was 174 and 250 K, respectively. The energy band calculation with hybrid Heyd-Scuseria-Ernzerhof (HSE06) function indicated the MnXSe4 (X = As, Sb) were ferromagnetic (FM) half-metallic. Also it had 100\% spin-polarization ratio at the Fermi level. For MnAsSe4 and MnSbSe4, the spin-gap were 1.59 and 1.48 eV, respectively. These excellent magnetic properties render MnXSe4 (X = As, Sb) promising candidate materials for 2D spintronic applications.