First principles study of the structural, elastic, electronic, optical and thermodynamic properties of SrRh2 laves phase intermetallic compound

Abstract

Structural, elastic, electronic, optical and thermodynamic properties of laves phase intermetallic SrRh2 compound with prototype MgCu2 were investigated by using the first principle calculations. The calculations stand on density functional theory (DFT) from CASTEP code. The calculated lattice parameters are consistent with the experimental values. The significant elastic properties, like as bulk modulus B, shear modulus G, Young's modulus E and the Poisson's ratio v are determined by applying the Voigt-Reuss-Hill (VRH) approximation. The analysis of Cauchy pressure and Pugh's ratio shows the ductile nature of cubic laves phase intermetallic SrRh2 compound. Metallic conductivity is observed for SrRh2 compound. The ionic character of SrRh2 is revealed from SrRh bonds. Most of the contribution originates from Rh-4d states at Fermi level in DOS. The study of bonding properties of this compound exhibits the existence of covalent, ionic and metallic bonds. The maximum reflectivity occurs in low energy region which reveals the characteristics of high conductance. Absorption quality is good in the visible region. The Debye temperature of SrRh2 is 270.85 K which has been evaluated by using the calculated elastic constants. We also predicted the thermal conductivity and melting temperature of this compound.