Exploring the magnetic and non-magnetic characteristics of 2D hexagonal and tetragonal CrP structures

The magnetic properties of monolayers of hexagonal and tetragonal CrP have been studied using density functional calculations. Cohesive energy, phonon spectra, and Crystal Orbital Hamilton Population analysis were performed on both the magnetic and non-magnetic phases of h-CrP and t-CrP to determine the more stable phases. The results indicate that the ferromagnetic phase is unstable in h-CrP, but stable in t-CrP. The impact of strain on the electronic structure and magnetic properties of t-CrP was also studied. The findings suggest that this single-layer compound is a semi-metal with an indirect energy gap in the spin-down channel. Tensile strain slightly enhances the magnetic moment of the Cr atoms, while compressive strain reduces it. The compounds exhibit a consistent behavior with a total magnetic moment of μ _tot=6μ _B/cell across the range of applied strain.