DFT Study of Triaxial Magnetic Anisotropy and Strain-Induced Easy-Axis Switching in Ferromagnetic CrTe3 Monolayer for Spintronic Applications

Abstract

Abstract Magnetic anisotropy is essential for stabilizing long-range magnetic order against thermal fluctuations in two-dimensional (2D) materials. However, the precise interplay between magnetic anisotropy and electronic structure in many emerging 2D magnetic semiconductors remains poorly understood. In this work, we systematically investigate the electronic structure and magnetic properties of the CrTe3 monolayer using first-principles density functional theory calculations. Our results identify the CrTe3 monolayer as a ferromagnetic semiconductor with an indirect band gap of 0.45 eV, exhibiting a distinctive triaxial magnetic anisotropy. Further analysis demonstrates that this anisotropy originates from the combined contributions of magnetic dipole−dipole interactions (shape anisotropy) and spin−orbit coupling (magnetocrystalline anisotropy). Importantly, we show that the easy magnetization axis can be effectively manipulated and even switched by applying external strain, with the most dramatic response observed under uniaxial tensile strain along the y-direction. Monte Carlo simulations yield a Curie temperature of 134 K for the pristine monolayer, which can be further enhanced under applied strain. Our work not only elucidates the microscopic origin of triaxial magnetic anisotropy in the CrTe3 monolayer but also provides a comprehensive understanding of strain-mediated magnetic control in 2D ferromagnetic semiconductors.