Ferroelectricity and ferromagnetism in VOI$_2$ monolayer: the role of Dzyaloshinskii-Moriya interaction (2010.04986v2)

Abstract: Multiferroics with intrinsic ferromagnetism and ferroelectricity are highly desired but rather rare, while most ferroelectric magnets are antiferromagnetic. A recent theoretical work [Phys. Rev. B {\bf 99}, 195434 (2019)] predicted that oxyhalides VO$X_2$ ($X$: halogen) monolayers are two-dimensional multiferroics by violating the empirical $d^0$ rule. Most interestingly, the member VOI$_2$ are predicted to exhibit spontaneous ferromagnetism and ferroelectricity. In this work, we extend the previous study on the structure and magnetism of VOI$_2$ monolayer by using density functional theory and Monte Carlo simulation. The presence of the heavy element iodine with a strong spin-orbit coupling leads an effective Dzyaloshinskii-Moriya interaction in the polar structure, which favors a short-period spiral a magnetic structure.. Another interesting result is that the on-site Coulomb interaction can strongly suppress the polar distortion thus leading to a ferromagnetic metallic state. Therefore, the VOI2 monolayer is either a ferroelectric insulator with spiral magnetism or a ferromagnetic metal, instead of a ferromagnetic ferroelectric system. Our study highlights the key physical role of the Dzyaloshinskii-Moriya interaction.