An ab-initio Investigation: The Physical Properties of ScIr2 Superconductor

Using ab initio technique the physical properties of ScIr2 superconductor have been investigated with T-c 1.03 K with a MgCu2-type structure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters confirm a good agreement with the experimental and other theoretical results. Using the Voigt-Reuss-Hill (VRH) averaging scheme the most important elastic properties including the bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio of ScIr2 are determined. At ambient condition, the values of Cauchy pressure and Pugh's ratio exhibit ductile nature of ScIr2. The electronic and optical properties of ScIr2 were investigated for the first time. The electronic band structure reveals metallic conductivity and the major contribution comes from Ir-5d states. In the ultraviolet region the reflectivity is high up to 50 eV as evident from the reflectivity spectrum.