Large Magnetic Anisotropy Energy and Robust Half‐Metallic Ferromagnetism in 2D MnXSe4 (X = As, Sb)

Abstract

AbstractIn recent years, intrinsic 2D magnetism has 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, 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 eV per Mn atom, respectively. Monte Carlo simulations suggest the Tc 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.