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Two-dimensional CrI3 has attracted much attention as it is reported to be aferromagnetic semiconductor with the Curie temperature around 45K. Byperforming first-principles calculations, we find that the magnetic groundstate of CrI3 is variable under biaxial strain. Our theoretical investigationsshow that the ground state of monolayer CrI3 is ferromagnetic undercompression, but becomes antiferromagnetic under tension. Particularly, thetransition occurs under a feasible in-plane strain around 1.8%. Accompanied bythe transition of the magnetic ground state, it undergoes a transition frommagnetic-metal to half-metal to half-semiconductor to spin-relevantsemiconductor when strain varies from -15% to 10%. We attribute thesetransitions to the variation of the d-orbitals of Cr atoms and the p-orbitalsof I atoms. Generally, we report a series of magnetic and electronic phasetransition in strained CrI3, which will help both theoretical and experimentalresearchers for further understanding of the tunable electronic and magneticproperties of CrI3 and their analogous.

Strain-tunable magnetic and electronic properties of monolayer CrI3