Strain enhanced magnetism of V-implanted CrI3 monolayer

Abstract

In recent years, one of the urgent issues for two dimensional (2D) magnetic materials is to find efficient ways in enhancing the magnetic ordering temperature Tc. It is believed that an in-plane (IP) compressive strain can greatly enhance the interatomic interactions by shortening the chemical bond length if at all possible, leading to the enlarged spin exchange and possibly higher Tc. However, a large compressive strain usually favors antiferromagnetic (AFM) ordering due to growing dominance of the Pauli exclusion principle, in contradiction with the common requirement of nonzero magnetization. In compromise, ferrimagnetic (FiM) ordering can be alternated by synthesizing artificial 2D compound with two magnetic sublattices. In this work, we propose a V-implanted CrI3 monolayer, short for V-(CrI3)2, and study its FiM ordering under a series of IP biaxial strains using the first-principles calculations and Monte Carlo simulations. It is found that the V-(CrI3)2 monolayer may evolve from the stripy-type AFM insulator toward the FiM half-metal with net magnetic moment of 5.0 μB/f.u. aligned in parallel to the ab-plane upon increasing the IP biaxial strain up to ∼−3% (compressive strain) and beyond. As the IP biaxial strain increases up to ∼−5%, the Tc of the FiM state may be raised to room temperature. This work suggests that the IP strain engineering combined with spin implantation can be an alternative strategy for enhancing 2D magnetism.