Magnetic Layered MAOX Phases: DFT Screening of the Magnetic and Electronic Properties

https://doi.org/10.1007/s10948-024-06835-1

In this manuscript we study the magnetic MAOX phases (M = Mn, Cr; A = Ga, Al, X = C) obtained by the replacement of the A-layer in the parent MAX phase by the AO₂ layer. The screening analysis of the magnetic and electronic properties of Mn- and Cr-based MAOX phases is performed using DFT calculations. All MAOX are thermodynamically stable. It was found that in MAOX phases Cr magnetic moments are pronounced increased in compare to corresponding MAX phase. Moreover, drastically changes in the electronic structure arise in Cr₂AlO₂C and Cr₂GaO₂C MAOX phases. The metal behavior in Cr₂GaC MAX phase changes for the near to half-metallic behavior with 90% spin polarization at the Fermi energy in Cr₂GaO₂C MAOX phases. We have found that in Cr₂AlO₂C, the change in the electronic structure leads to the formation of the spin-gapless semiconductor state under slight extension in the ab plane. The obtained results make Cr₂GaO₂C and especially Cr₂AlO₂C prospective candidates for application as functional elements of electronics and spintronics.