Screen the half-metallic X2Y (Al/Si) full-Heusler alloys based on the first-principle calculations.

[Display omitted] • There are 26 stable alloys, 24 of which are magnetic and 10 of them are half-metallic. • The defect states in the bandgap are mainly originated from the Co 3d orbital. • The results indicate that (Mn/Co) 2 Y(Al/Si) alloys can be candidates for spintronic devices. The first principle calculations investigated the structural stability, elasticity and electronic properties of 50 X 2 YZ full-Heusler alloys. After establishing the models, the alloys are screened by investigating stability, magnetism, and half-metallicity. For the X 2 YZ full-Heusler alloys, 26 alloys are stable, 24 alloys are magnetic, and 10 alloys are half-metallic. The density of states of magnetic alloys are calculated. For the alloys with half-metallicity, band structures are investigated. Our research confirms the potential application of X 2 YZ full-Heusler alloys. [ABSTRACT FROM AUTHOR]