Prediction of room-temperature polar ferromagnetism in a two-dimensional pentalattice
Phys. Rev. B 112, 104439 – Published 25 September, 2025
DOI: https://doi.org/10.1103/4h5q-hpt1
Abstract
Two-dimensional (2D) multiferroic materials with the coexistence of spin and electric polarizations are appealing because of their rich fundamental physics and promising technological applications. However, up to now, 2D ferromagnetic (FM) ferroelectric (FE) multiferroic semiconductors are still rather scarce and possess very low Curie temperature (). Here, we propose that room-temperature ferromagnetism and electric polarization could exist in a 2D penta-lattice. Based on first-principles calculations, we predict that the penta-CrPS monolayer is a stable room-temperature polar FM semiconductor with up to K. The strong FM super-exchange between adjacent Cr ions originates from the small splitting of occupied and empty Cr-3d orbitals induced by the square planar crystal field. The in-plane 4-fold electric polarization can be characterized by the rotation of P-S pairs with a moderate electric polarization transition barrier of eV. Similar high-temperature ferromagnetism and electric polarization have also been observed in other 2D penta-lattices, e.g., penta-MoPS and penta-RePS monolayers, whose are and K, respectively. These findings provide a new direction and potential candidates for realizing room-temperature 2D polar FM semiconductors, which will significantly motivate the research progress of spintronics.