A novel theoretical study of elastic and electronic properties of Os2YAl, (Y=Sc, Ti, V) Heusler Alloys

In this study, we have investigated the structural, electronic, and elastic properties of a new series Os2YAl, (Y=Sc, Ti, V) alloys called "Full Heusler", based on Wien2k code using functional density theory (DFT). The exchange correlation energy are evaluated as part LDA approximation. results showed that Os2VAl was more stable harder than Os2ScAl, Os2TiAl. electronic band structures states (DOS) compounds indicate they metallic because there is no bandgap in these three materials been shown by approaches (LDA, TB-mBJ, SOC). Near Fermi level, mainly occupied Os-5d Sc, V-3d electrons. According to second-order constants, met Born's criteria for mechanical stability. our ductile, anisotropic, rigid. All calculations data were compared with obtained different methods terms its behavior, found better physical