An examination of the structural, electronic, elastic, vibrational and thermodynamic properties of Ru2YGa (Y = Sc, Ti and V) Heusler alloys

Abstract

The structural, electronic, elastic, vibrational and thermodynamic properties of the Ru2YGa (Y = Sc, Ti and V) Heusler alloys in L21 type cubic structure have been analyzed systematically using first principles density functional theory (DFT) together with the Generalized Gradient Approximation (GGA) method. The values of calculated lattice constant (a0), elastic constants (Cij), Bulk modulus (B), Shear modulus (G), ratios of B/G, Young's modulus (E) and Poisson ratio (ν) are in good agreement with the available theoretical and experimental results. The electronic band structures, corresponding total and partial density of states have also been obtained. The calculated band structures demonstrate that Ru2YGa (Y = Sc, Ti and V) alloys are metallic. The phonon dispersion curves, total and partial density of states of these alloys have been computed for the first time by adopting the direct method. It is considered that all alloys are dynamically stable in L21 structure.