CrP2Se6 monolayer: Two-dimensional intrinsic ferromagnetic half-metal with large magnetic anisotropy and high Curie temperature

Abstract

Low Curie temperature (TC) and small magnetocrystalline anisotropy energy (MAE) are the main obstacle limiting the application of two-dimensional (2D) ferromagnetic (FM) materials. Here, by using first-principles calculations and Monte Carlo method, we predicted a 2D intrinsic FM CrP2Se6 monolayer with high TC and large MAE. The result shows that the TC of CrP2Se6 monolayer is about 440 K based on Monte Carlo simulations, and this monolayer possesses desired out-of-plane (z axis) easy magnetic axis with large MAE (∼1.2 meV/Cr). Interestingly, CrP2Se6 monolayer is intrinsically half-metallic with the spin filtering reaching 100 % and a wide spin gap of 3.09 eV under Heyd–Scuseria–Ernzerhof (HSE06) level. In addition, the dynamic, thermal, and mechanical stabilities of CrP2Se6 monolayer were confirmed by our phonon dispersion calculations, ab initio molecular dynamics simulations, and elastic constants, respectively. These outstanding magnetic properties make 2D CrP2Se6 monolayer a promising candidate for high efficiency spintronic devices.