Stability, electronic and magnetic properties of half-metallic alloy CrLaCoAl (100) surface

Abstract

In our previous works [Liu et al. (2022)], the quaternary Heusler alloy CrLaCoAl had been predicted to be half-metallic ferrimagnet with high Curie temperature, and it met the dynamic, mechanical and thermal stabilities. Furthermore, a smaller convex hull indicated that it was likely to be prepared in experiment. Therefore, we constructed the slab model of CrLaCoAl (100) surface to investigate its surface effect against stability, electronic and magnetic properties. Results showed that the AlAl termination had the lowest surface energy in all terminations. Atomic relaxation exhibited that different atoms on the termination surface stretched to different degrees, leading in the changes of distance between the atoms on the surface, which in turn changed the hybridization between them, and also affected the magnetic moments of atoms. Overall, our research may offer some valuable hints for CrLaCoAl alloy prepared as a thin film or multilayer with high polarization.