Large magnetic anisotropy energy and robust half-metallic ferromagnetism in 2D MnXSe${}_4$ (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 (\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 $\mu$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.

9 pages, 5 figures

References in corpus (1)

• Half-metallic ferromagnets for magnetic tunnel junctions