Electronic and magnetic properties of van der Waals ferromagnetic semiconductor VI3

Abstract

Magnetic van der Waals materials with intrinsic magnetic properties provide the ideal platform for exploring magnetism in the low-dimensional limit. In this work, we investigate the electronic and magnetic properties of the ${\mathrm{VI}}_{3}$ material, a new member of the ferromagnetic van der Waals materials. First-principles results confirm the Mott-insulator state as its electronic ground state. The half-metallic state as reported in the literature is a metastable state, with a total energy 0.2--0.3 eV per ${\mathrm{VI}}_{3}$ higher than the Mott-insulator state. Magnetocrystalline anisotropy calculations confirm an out-of-plane magnetic easy axis of the ${\mathrm{VI}}_{3}$ monolayer. We predict the interlayer exchange coupling of the ${\mathrm{VI}}_{3}$ bilayer to be determined by the interlayer stacking order, ferromagnetic at the most stable and antiferromagnetic at the metastable stacking orders, respectively, reminiscent of the ${\mathrm{CrI}}_{3}$ material.