Large magnetic anisotropy energy and robust half-metallic ferromagnetism in 2D MnXSe$_4$ (X = As, Sb)

Tengfei Hu; Wenhui Wan; Yingmei Li; Yanfeng Ge; Yong Liu

doi:10.1002/andp.202000365

paper

Large magnetic anisotropy energy and robust half-metallic ferromagnetism in 2D MnXSe $_{4}$ (X = As, Sb)

arXiv:2007.05951 · doi:10.1002/andp.202000365

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 $μ$ 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.

arXiv comment9 pages, 5 figures

Large magnetic anisotropy energy and robust half-metallic ferromagnetism in 2D MnXSe4​ (X = As, Sb)

Abstract

References in corpus (7)

Large magnetic anisotropy energy and robust half-metallic ferromagnetism in 2D MnXSe $_{4}$ (X = As, Sb)