Out-of-plane polarization and topological magnetic vortices in multiferroic CrPSe3

Abstract

Intrinsic low-dimensional multiferroic materials are rare, but they have been pursued for years as promising platforms for exploring the coupling between ferroic orders and hosting novel quantum phenomena. Using first-principles density functional theory calculations, the authors show CrPSe${}_{3}$, an experimentally synthesized van der Waals layered material, demonstrates several dynamically stable multiferroic phases, including anti-ferroelectric and ferroelectric phases, which show ferromagnetism and compete with the experimental paraelectric phase. These multiferroic phases have non-negligible Dzyaloshinskii-Moriya interactions that may support chiral spin textures. The small energy barriers and energy differences between phases can be effectively tuned under moderate strain or electric fields.