Prediction of two-dimensional ferromagnetic VO$_2$ layers in the hexagonal and tetragonal phases

Abstract

Ferromagnetism in the two-dimensional materials is of great significance and has become an emerging topic. The ferromagnetic VS$_2$ and VSe$_2$ monolayers have been experimentally synthesized, and O element belongs to the same group as S and Se elements. Thus, whether there exists the ferromagnetic VO$_2$ monolayer is a necessary and urgent question. Using first-principles methods within the framework of density functional theory, we predict two kinds of VO$_2$ monolayers with the hexagonal and tetragonal phases and investigate their structural stability, electronic and magnetic properties, and ferromagnetic phase transition. The computational results demonstrate that the two two-dimensional structural phases are stable and possess the ferromagnetic ground states, and they are half-metal with large energy gap. In addition, by solving the Heisenberg model with the Monte Carlo simulation methods, the ferromagnetic phase transition at 270 K in the hexagonal phase is determined. These findings not only predict a new type of intrinsic half-metallic ferromagnet with a high Curie temperature but also fill in an important gap that are lacking in the series of studies from VO$_2$, VS$_2$, VSe$_2$, to VTe$_2$.