Stability, Electronic and Magnetic Properties of Half-Metallic Alloy Crlacoal (100) Surface

In our previous works [J. Phys. Chem. Solids 163 (2022) 110600], the quaternary Heusler alloy CrLaCoAl has been predicted to be half-metallic ferrimagnet with high Curie temperature, and meet the dynamic, mechanical and thermal stabilities. Furthermore, a smaller convex hull indicates that it is likely to be prepared in experiment. Therefore, we construct the slab model of CrLaCoAl (100) surface to investigate its surface effect against stability, electronic and magnetic properties. Results show that the AlAl termination has the lowest surface energy in all terminations. Atomic relaxation shows that different atoms on the termination surface stretch to different degrees, leading in the changes of distance between the atoms on the surface, which in turn changes the hybridization between them, and also affects 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