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

详细

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 ν 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.