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

Abstract

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