Ferromagnetism in the two-dimensional materials is of great significance and has become an emerging topic. The ferromagnetic VS2 and VSe2 monolayers have been experimentally synthesized, and O element belongs to the same group as S and Se elements. Thus, whether there exists the ferromagnetic VO2 monolayer is a necessary and urgent question. Using first-principles methods within the framework of density functional theory, we predict two kinds of VO2 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 VO2, VS2, VSe2, to VTe2.
@article{arxiv.2503.10369,
title = {Prediction of two-dimensional ferromagnetic VO$_2$ layers in the hexagonal and tetragonal phases},
author = {Lihui Han and Lujia Tian and Bing-Xin Liu and Zong-liang Li and Miao Gao and Fengjie Ma and Xun-Wang Yan},
journal= {arXiv preprint arXiv:2503.10369},
year = {2025}
}