Structural, electronic, elastic, and magnetic properties of Os₂-based full Heusler alloys: a first principal study

In this paper, we investigated the magnetic stability, structural, electronic, and elastic properties of Os₂YAl, (Y = Cr, Mn, and Fe) using the linearly augmented plane wave method based on the functional theory of the density implemented in the Wien2k Code. Our calculations showed that the three Os₂YAl, (Y = Cr, Mn, and Fe) alloys are energetically more stable in the ferromagnetic state in the Cu₂MnAl type structure at the equilibrium volume. The cohesive energy confirms the structural stability of all compounds. The spin-polarized electronic structures of the three materials exhibit a metallic character, which results from the fact that the (Cr, Fe, and, Mn)-3d states are dominant at the Fermi level. The main factors governing the electronic properties are the (Cr, Fe, and, Mn)-3d, and Os–5d hybrid states. The elastic constants are calculated and the conditions of the criterion of mechanical stability are checked. Debye’s temperature was estimated from the average speed of sound.