Robust half-metallicity and tunable ferromagnetism in two-dimensional VClI2

Abstract

Recent theoretical and experimental discoveries of two-dimensional (2D) ferromagnetic (FM) materials have sparked intense interest for their potential applications in spintronics. 2D FM materials with high spin polarization are extremely desirable for future low-dimensional spintronics. Half-metallicity plays a key role in the development of such devices. Here, we reported a new 2D nanomagnet VClI2 using the first-principles based density functional theory calculations. VClI2 shows an exciting half-metallic character with a wide half-metallic gap of 0.4 eV. The ground state favors ferromagnetic coupling with a Curie temperature Tc of 21 K. The half-metallicity with a FM ground state is further achieved by the application of an external strain and by the combined effects of the strain and the electric field. A phase transition from a half-metallic → semiconductor → metal was further observed under different stimuli with an antiferromagnetic ground state. At Ez=7.5 V/nm and in the presence of η=5% strain, the calculated Tc is estimated at 35 K, which shows a 67% increment than the Tc observed in the unstrained condition. The fascinating and unique properties suggest that VClI2 is a promising two-dimensional ferromagnetic half-metal, which can be useful for applications in future memory devices to enrich the 2D magnetic materials library.