A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3
A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3
The first magnetic 2D material discovered, monolayer (ML) CrI3, is particularly fascinating due to its ground state ferromagnetism. However, because ML materials are difficult to probe experimentally, much remains unresolved about ML CrI3's structural, electronic, and magnetic properties. Here, we leverage Density Functional Theory (DFT) and high-accuracy Diffusion Monte Carlo …