Study of Stability and Structural and Magnetic Ordering in (Cr1 −xFex)3C2 Magnetic MXene

https://doi.org/10.1134/S0021364024603841

The thermodynamic stability and the magnetic and electronic properties of a new two-dimensional magnetic compound (Cr_1 − xFe_x)₃C₂ belonging to the MXen family have been analyzed using ab initio calculations and the cluster approximation. The most stable structure and magnetic configuration of (Cr_1 − xFe_x)₃C₂ have been proposed taking into account the functionalization of the surface with fluorine and oxygen. For the first time, a stable and promising ferrimagnetic MXene (Cr_1/3Fe_2/3)₃C₂ with a high magnetic moment per cell has been discovered, both in the pure form and with the fluorine-functionalized surface.